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Information card for entry 7001658
Preview
Coordinates | 7001658.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H10 B2 N2 O2 |
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Calculated formula | C12 H10 B2 N2 O2 |
SMILES | B1(Nc2c(O1)cccc2)B1Nc2c(O1)cccc2 |
Title of publication | 1,1- and 1,2-isomers of the diborane(4) compound B2{1,2-(NH)2C6H4}2 and a TCNQ Co-crystal of the 1,1-isomer |
Authors of publication | Alibadi, M. A. M.; Batsanov, A. S.; Bramham, G.; Charmant, J. P. H.; Haddow, M. F.; MacKay, L.; Mansell, S. M.; McGrady, J. E.; Norman, N. C.; Roffey, A.; Russell, C. A. |
Journal of publication | Dalton Transactions |
Year of publication | 2009 |
Journal issue | 27 |
Pages of publication | 5348 - 5354 |
a | 9.2318 ± 0.0012 Å |
b | 6.3856 ± 0.0008 Å |
c | 10.2704 ± 0.0013 Å |
α | 90° |
β | 113.29 ± 0.02° |
γ | 90° |
Cell volume | 556.11 ± 0.15 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0382 |
Residual factor for significantly intense reflections | 0.0374 |
Weighted residual factors for significantly intense reflections | 0.1075 |
Weighted residual factors for all reflections included in the refinement | 0.1084 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7001658.html
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