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Information card for entry 7040371
Preview
Coordinates | 7040371.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34.75 H54.75 B19 Ni O P2 |
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Calculated formula | C30 H45 B19 Ni P2 |
SMILES | [C]1234([CH]567[Ni]89%101([P](c1ccccc1)(c1ccccc1)CC[P]8(c1ccccc1)c1ccccc1)[BH]182[BH]2%113[BH]345[BH]45%11[BH]%1182[BH]2%101[BH]169[BH]734[BH]5%1121)[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121 |
Title of publication | Steric versus electronic factors in metallacarborane isomerisation: nickelacarboranes with 3,1,2-, 4,1,2- and 2,1,8-NiC2B9 architectures and pendant carborane groups, derived from 1,1'-bis(o-carborane). |
Authors of publication | Mandal, Dipendu; Man, Wing Y.; Rosair, Georgina M.; Welch, Alan J. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 38 |
Pages of publication | 15013 - 15025 |
a | 15.9009 ± 0.0008 Å |
b | 15.8294 ± 0.0008 Å |
c | 18.1091 ± 0.0008 Å |
α | 90° |
β | 109.606 ± 0.002° |
γ | 90° |
Cell volume | 4293.8 ± 0.4 Å3 |
Cell temperature | 100 ± 0.2 K |
Ambient diffraction temperature | 100 ± 0.2 K |
Number of distinct elements | 6 |
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 | 0.0731 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.0974 |
Weighted residual factors for all reflections included in the refinement | 0.1055 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
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/7040371.html
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Users of the data should acknowledge the original authors of the
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