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Information card for entry 7040377
Preview
Coordinates | 7040377.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H32 B19 P |
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Calculated formula | C12 H32 B19 P |
SMILES | [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]45%11([BH]%102([CH]91[C]68([BH]735)[C]1235[CH]678[BH]9%101[BH]1%112[BH]2%123[BH]356[BH]56%12[BH]%12%112[BH]2%101[BH]179[BH]835[BH]6%1221)[H]4)[P](C)(C)c1ccccc1 |
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 | 7.0021 ± 0.0009 Å |
b | 12.7125 ± 0.0016 Å |
c | 26.754 ± 0.003 Å |
α | 90° |
β | 95.459 ± 0.003° |
γ | 90° |
Cell volume | 2370.7 ± 0.5 Å3 |
Cell temperature | 100 ± 0.2 K |
Ambient diffraction temperature | 100 ± 0.2 K |
Number of distinct elements | 4 |
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 | 0.0882 |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for significantly intense reflections | 0.1334 |
Weighted residual factors for all reflections included in the refinement | 0.1481 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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