Information card for entry 4329620

Structure parameters

• Common name: 11088a
• Formula: C60 H54 B2 N12 Ni2 O2
• Calculated formula: C60 H54 B2 N12 Ni2 O2
• SMILES: [BH]12n3c(cc4c5ccccc5[O]5[Ni]([n]34)([n]3n1c(cc3c1ccccc1)C)([n]1n2c(cc1c1ccccc1)C)[O]1c2c(c3cc(C)n4[BH]6n7[n](c(cc7C)c7ccccc7)[Ni]51([n]34)[n]1n6c(cc1c1ccccc1)C)cccc2)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: 19.6818 ± 0.0018 Å
• b: 19.6818 ± 0.0018 Å
• c: 13.5412 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5245.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1088
• 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