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Information card for entry 7031100
Preview
Coordinates | 7031100.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H33 B10 O P |
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Calculated formula | C27 H33 B10 O P |
SMILES | O=[C]123[BH]456[C]78([BH]9%103[BH]3%112[BH]214[BH]146[BH]657[BH]58%10[BH]79%11[BH]321[BH]4657)c1ccccc1.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Exo-pi-bonding to an ortho-carborane hypercarbon atom: systematic icosahedral cage distortions reflected in the structures of the fluoro-, hydroxy- and amino-carboranes, 1-X-2-Ph-1,2-C2B10H10 (X=F, OH or NH2) and related anions. |
Authors of publication | Boyd, Lynn A.; Clegg, William; Copley, Royston C. B.; Davidson, Matthew G.; Fox, Mark A.; Hibbert, Thomas G.; Howard, Judith A. K.; Mackinnon, Angus; Peace, Richard J.; Wade, Kenneth |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2004 |
Journal issue | 17 |
Pages of publication | 2786 - 2799 |
a | 10.845 ± 0.001 Å |
b | 11.26 ± 0.001 Å |
c | 11.511 ± 0.001 Å |
α | 84.97 ± 0.01° |
β | 86.27 ± 0.01° |
γ | 86.21 ± 0.01° |
Cell volume | 1394.7 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1304 |
Residual factor for significantly intense reflections | 0.098 |
Weighted residual factors for significantly intense reflections | 0.2034 |
Weighted residual factors for all reflections included in the refinement | 0.2298 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.338 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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