Information card for entry 1519145

Structure parameters

• Formula: C42 H68 B2 N12 Ni
• Calculated formula: C42 H68 B2 N12 Ni
• SMILES: [Ni]1234([n]5n(c(c(c5C)CC)C)[BH](n5[n]1c(c(c5C)CC)C)n1[n]3c(c(c1C)CC)C)[n]1n(c(c(c1C)CC)C)[BH](n1[n]2c(c(c1C)CC)C)n1[n]4c(c(c1C)CC)C
• Title of publication: C42H68B2N12Ni
• Authors of publication: McCleverty, Jon A.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1994
• Pages of publication: 1033
• a: 10.127 ± 0.002 Å
• b: 12.575 ± 0.002 Å
• c: 17.633 ± 0.002 Å
• α: 90°
• β: 90.223 ± 0.007°
• γ: 90°
• Cell volume: 2245.5 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No