Information card for entry 7040372

Structure parameters

• Formula: C31 H47 B19 Cl2 Ni P2
• Calculated formula: C31 H47 B19 Cl2 Ni P2
• 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: 10.2951 ± 0.0008 Å
• b: 13.7359 ± 0.001 Å
• c: 16.4159 ± 0.0013 Å
• α: 70.135 ± 0.004°
• β: 74.434 ± 0.004°
• γ: 74.312 ± 0.004°
• Cell volume: 2061.6 ± 0.3 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: 0.0624
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No