Information card for entry 4329622

Structure parameters

• Formula: C60 H56 B2 N12 Ni
• Calculated formula: C60 H56 B2 N12 Ni
• SMILES: [BH]12n3c(cc(c4ccccc4)[n]3[Ni]34([n]5n1c(cc5c1ccccc1)C)([n]1n(c(cc1c1ccccc1)C)[BH](n1c(cc(c5ccccc5)[n]31)C)n1[n]4c(cc1C)c1ccccc1)[n]1n2c(cc1c1ccccc1)C)C
• Title of publication: Aerobic and Hydrolytic Decomposition of Pseudotetrahedral Nickel Phenolate Complexes
• Authors of publication: Tapash Deb; Gregory T. Rohde; Victor G. Young; Michael P. Jensen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7257 - 7270
• a: 18.05 ± 0.0009 Å
• b: 13.7439 ± 0.0007 Å
• c: 21.9848 ± 0.0015 Å
• α: 90°
• β: 111.505 ± 0.001°
• γ: 90°
• Cell volume: 5074.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No