(1Z,4Z)-4,8-dibenzyl-N2,N2,N'2,N'2,N6,N6,N'6,N'6-octamethyl-2H,6H-1λ3,3,5λ3,7,2λ4,6λ4-tetraoxadiborocine-2,2,6,6-tetraamine
DOI: 10.14469/hpc/1856 Metadata
Created: 2016-10-31 16:08
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 70KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 61MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 25KB | chemical/x-cdxml | Chemdraw representation |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/3710 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C24H38B2N4O4/c1-27(2)25(28(3)4)31-23(19-21-15-11-9-12-16-21)33-26(29(5)6,30(7)8)34-24(32-25)20-22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3 |
| inchi | InChI=1S/C24H38B2N4O4/c1-27(2)25(28(3)4)32-24(20-22-17-13-10-14-18-22)34-26(29(5)6,30(7)8)33-23(31)19-21-15-11-9-12-16-21/h9-18H,19-20H2,1-8H3 |
| inchi | InChI=1S/C24H44B2N4O4/c1-27(2)25(28(3)4)31-23(19-21-15-11-9-12-16-21)33-26(29(5)6,30(7)8)34-24(32-25)20-22-17-13-10-14-18-22/h9,11-12,15-16,22H,10,13-14,17-20H2,1-8H3 |
| inchikey | ZYJPCEFBQRJKJE-UHFFFAOYSA-N |
| inchikey | QWYHESVESADALW-UHFFFAOYSA-N |
| inchikey | ZGMMQYDXQSFYRM-UHFFFAOYSA-N |