(1S,5S)-1,5-bis(2-chlorophenyl)-3,7-bis(cyclohexylmethyl)-2λ3,4,6λ3,8,9-pentaoxa-1λ4,5λ4-diborabicyclo[3.3.1]nona-2,6-diene
DOI: 10.14469/hpc/999 Metadata
Created: 2016-07-14 18:16
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 68KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 54MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| chemdraw.cdxml | 18KB | 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/C28H22B2Cl2O5/c31-25-17-9-7-15-23(25)29-33-27(19-21-11-3-1-4-12-21)34-30(37-29,24-16-8-10-18-26(24)32)36-28(35-29)20-22-13-5-2-6-14-22/h1-18H,19-20H2 |
| inchi | InChI=1S/C16H16B2O5.2C6H5Cl/c1-3-7-13(8-4-1)11-15-19-17-21-16(22-18(20-15)23-17)12-14-9-5-2-6-10-14;2*7-6-4-2-1-3-5-6/h1-10,15-16H,11-12H2;2*1-5H |
| inchi | InChI=1S/C28H46B2Cl2O5/c31-25-17-9-7-15-23(25)29-33-27(19-21-11-3-1-4-12-21)34-30(37-29,24-16-8-10-18-26(24)32)36-28(35-29)20-22-13-5-2-6-14-22/h21-26H,1-20H2/t23?,24?,25?,26?,29-,30+ |
| inchikey | KMLDDWHUDNPRGU-UHFFFAOYSA-N |
| inchikey | NWODZAKITKTQNY-UHFFFAOYSA-N |
| inchikey | PNTCHHIYCNHUBQ-KOLZFNBMSA-N |