Information card for entry 4105949

Structure parameters

• Common name: mj23ccd
• Formula: C33 H34 B N7 Ni S2
• Calculated formula: C33 H34 B N7 Ni S2
• SMILES: [Ni]123([S]=C(S1)N(C)C)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(cc1C)c1ccccc1)n1[n]3c(cc1C)c1ccccc1
• Title of publication: Solid-State Spin Crossover of Ni(II) in a Bioinspired N3S2 Ligand Field
• Authors of publication: Huaibo Ma; Jeffrey L. Petersen; Victor G. Young; Gordon T. Yee; Michael P. Jensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5644 - 5647
• a: 12.004 ± 0.0012 Å
• b: 12.5359 ± 0.0012 Å
• c: 24.678 ± 0.002 Å
• α: 91.034 ± 0.001°
• β: 101.353 ± 0.001°
• γ: 116.788 ± 0.001°
• Cell volume: 3225.9 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0525
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No