Information card for entry 7020660

Structure parameters

• Common name: x82886
• Formula: C39 H44 B9 Cl2 P2 Rh
• Calculated formula: C39 H44 B9 Cl2 P2 Rh
• SMILES: [P]([RhH]1234([CH]567[CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438)[P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: The VCD method‒a simple and reliable way to distinguish cage C and B atoms in (hetero)carborane structures determined crystallographically.
• Authors of publication: McAnaw, Amelia; Scott, Greig; Elrick, Lisa; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 645 - 664
• a: 9.767 ± 0.0006 Å
• b: 12.122 ± 0.0007 Å
• c: 19.3752 ± 0.0012 Å
• α: 75.731 ± 0.003°
• β: 80.599 ± 0.003°
• γ: 71.411 ± 0.003°
• Cell volume: 2098.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No