Molecules of the year – 2019: Topological molecular nanocarbons: All-benzene catenane and trefoil knot
DOI: 10.14469/hpc/6470 Metadata
Created: 2019-12-15 09:15
Last modified: 2019-12-15 13:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Coordinates extracted from article
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2-second-D3.mol | 22KB | chemical/x-mdl-molfile | Coordinates as Molfile |
| 1a-D2.mol | 22KB | chemical/x-mdl-molfile | Coordinates as Molfile |
| 2-second-D3.mol | 22KB | chemical/x-mdl-molfile | Coordinates as Molfile |
| 1860596.mol | 12KB | chemical/x-mdl-molfile | Coordinates as Molfile, V1 |
| 1860595.mol | 12KB | chemical/x-mdl-molfile | Coordinates as Molfile |
| 1860596a.mol | 22KB | chemical/x-mdl-molfile | Coordinates as Molfile, V2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C144H96/c1-2-98-4-3-97(1)99-5-7-101(8-6-99)103-13-15-105(16-14-103)107-21-23-109(24-22-107)111-29-31-113(32-30-111)115-37-39-117(40-38-115)119-45-47-121(48-46-119)123-53-55-125(56-54-123)127-61-63-129(64-62-127)131-69-71-133(72-70-131)135-77-79-137(80-78-135)139-85-87-141(88-86-139)143-93-95-144(96-94-143)142-91-89-140(90-92-142)138-83-81-136(82-84-138)134-75-73-132(74-76-134)130-67-65-128(66-68-130)126-59-57-124(58-60-126)122-51-49-120(50-52-122)118-43-41-116(42-44-118)114-35-33-112(34-36-114)110-27-25-108(26-28-110)106-19-17-104(18-20-106)102-11-9-100(98)10-12-102/h1-96H/b99-97-,100-98-,103-101-,104-102-,107-105-,108-106-,111-109-,112-110-,115-113-,116-114-,119-117-,120-118-,123-121-,124-122-,127-125-,128-126-,131-129-,132-130-,135-133-,136-134-,139-137-,140-138-,143-141-,144-142- |
| inchi | InChI=1S/2C72H48/c2*1-2-50-4-3-49(1)51-5-7-53(8-6-51)55-13-15-57(16-14-55)59-21-23-61(24-22-59)63-29-31-65(32-30-63)67-37-39-69(40-38-67)71-45-47-72(48-46-71)70-43-41-68(42-44-70)66-35-33-64(34-36-66)62-27-25-60(26-28-62)58-19-17-56(18-20-58)54-11-9-52(50)10-12-54/h2*1-48H/b2*51-49-,52-50-,55-53-,56-54-,59-57-,60-58-,63-61-,64-62-,67-65-,68-66-,71-69-,72-70- |
| inchi | InChI=1S/C144H96/c1-2-98-4-3-97(1)99-5-7-101(8-6-99)103-13-15-105(16-14-103)107-21-23-109(24-22-107)111-29-31-113(32-30-111)115-37-39-117(40-38-115)119-45-47-121(48-46-119)123-53-55-125(56-54-123)127-61-63-129(64-62-127)131-69-71-133(72-70-131)135-77-79-137(80-78-135)139-85-87-141(88-86-139)143-93-95-144(96-94-143)142-91-89-140(90-92-142)138-83-81-136(82-84-138)134-75-73-132(74-76-134)130-67-65-128(66-68-130)126-59-57-124(58-60-126)122-51-49-120(50-52-122)118-43-41-116(42-44-118)114-35-33-112(34-36-114)110-27-25-108(26-28-110)106-19-17-104(18-20-106)102-11-9-100(98)10-12-102/h1-96H/b99-97-,100-98-,103-101-,104-102-,107-105-,108-106-,111-109-,112-110-,115-113-,116-114-,119-117-,120-118-,123-121-,124-122-,127-125-,128-126-,131-129-,132-130-,135-133-,136-134-,139-137-,140-138-,143-141-,144-142- |
| inchi | InChI=1S/C144H96.4H2/c1-2-98-4-3-97(1)99-5-7-101(8-6-99)103-13-15-105(16-14-103)107-21-23-109(24-22-107)111-29-31-113(32-30-111)115-37-39-117(40-38-115)119-45-47-121(48-46-119)123-53-55-125(56-54-123)127-61-63-129(64-62-127)131-69-71-133(72-70-131)135-77-79-137(80-78-135)139-85-87-141(88-86-139)143-93-95-144(96-94-143)142-91-89-140(90-92-142)138-83-81-136(82-84-138)134-75-73-132(74-76-134)130-67-65-128(66-68-130)126-59-57-124(58-60-126)122-51-49-120(50-52-122)118-43-41-116(42-44-118)114-35-33-112(34-36-114)110-27-25-108(26-28-110)106-19-17-104(18-20-106)102-11-9-100(98)10-12-102;;;;/h1-96H;4*1H/b99-97-,100-98-,103-101-,104-102-,107-105-,108-106-,111-109-,112-110-,115-113-,116-114-,119-117-,120-118-,123-121-,124-122-,127-125-,128-126-,131-129-,132-130-,135-133-,136-134-,139-137-,140-138-,143-141-,144-142?;;;; |
| inchi | InChI=1S/C144H96/c1-2-98-4-3-97(1)99-5-7-101(8-6-99)103-13-15-105(16-14-103)107-21-23-109(24-22-107)111-29-31-113(32-30-111)115-37-39-117(40-38-115)119-45-47-121(48-46-119)123-53-55-125(56-54-123)127-61-63-129(64-62-127)131-69-71-133(72-70-131)135-77-79-137(80-78-135)139-85-87-141(88-86-139)143-93-95-144(96-94-143)142-91-89-140(90-92-142)138-83-81-136(82-84-138)134-75-73-132(74-76-134)130-67-65-128(66-68-130)126-59-57-124(58-60-126)122-51-49-120(50-52-122)118-43-41-116(42-44-118)114-35-33-112(34-36-114)110-27-25-108(26-28-110)106-19-17-104(18-20-106)102-11-9-100(98)10-12-102/h1-96H/b99-97-,100-98-,103-101-,104-102-,107-105-,108-106-,111-109-,112-110-,115-113-,116-114-,119-117-,120-118-,123-121-,124-122-,127-125-,128-126-,131-129-,132-130-,135-133-,136-134-,139-137-,140-138-,143-141-,144-142? |
| inchi | InChI=1S/2C72H48/c2*1-2-50-4-3-49(1)51-5-7-53(8-6-51)55-13-15-57(16-14-55)59-21-23-61(24-22-59)63-29-31-65(32-30-63)67-37-39-69(40-38-67)71-45-47-72(48-46-71)70-43-41-68(42-44-70)66-35-33-64(34-36-66)62-27-25-60(26-28-62)58-19-17-56(18-20-58)54-11-9-52(50)10-12-54/h2*1-48H/b2*51-49-,52-50-,55-53-,56-54-,59-57-,60-58-,63-61-,64-62-,67-65-,68-66-,71-69-,72-70- |
| inchikey | USKPHLHQRILHPP-DDOMNXSWSA-N |
| inchikey | BHZZYAQXLUUXQL-JLWJUOMXSA-N |
| inchikey | USKPHLHQRILHPP-UYGYWXFMSA-N |
| inchikey | BHZZYAQXLUUXQL-JLWJUOMXSA-N |
| inchikey | USKPHLHQRILHPP-UYGYWXFMSA-N |
| inchikey | NZOGFQOXCXGJSR-YGAQDPTISA-N |