Information card for entry 7040375

Structure parameters

• Formula: C10 H38 B19 Cl Ni P2
• Calculated formula: C10 H38 B19 Cl Ni P2
• SMILES: [C]1234([CH]567[Ni]891(Cl)([P](C)(C)C)[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[B]291([P](C)(C)C)[BH]168[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: 11.2413 ± 0.0005 Å
• b: 13.8817 ± 0.0006 Å
• c: 18.1169 ± 0.0007 Å
• α: 90°
• β: 97.664 ± 0.002°
• γ: 90°
• Cell volume: 2801.9 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.049
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No