Information card for entry 7040378

Structure parameters

• Formula: C10 H39 B19 Ni O6 P2
• Calculated formula: C10 H39 B19 Ni O6 P2
• SMILES: [C]1234([CH]567[Ni]891([P](OC)(OC)OC)([P](OC)(OC)OC)[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[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: 11.0321 ± 0.0011 Å
• b: 11.6703 ± 0.0012 Å
• c: 11.8503 ± 0.0011 Å
• α: 109.302 ± 0.004°
• β: 95.518 ± 0.005°
• γ: 93.573 ± 0.006°
• Cell volume: 1426.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0655
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No