Information card for entry 4317615

Structure parameters

• Formula: C64 H58 B Ni P3 S
• Calculated formula: C64 H58 B Ni P3 S
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)Sc1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Kinetic Evidence for Intramolecular Proton Transfer Between Nickel and Coordinated Thiolate
• Authors of publication: William Clegg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1128 - 1135
• a: 14.6807 ± 0.0011 Å
• b: 18.6897 ± 0.0014 Å
• c: 20.9971 ± 0.0016 Å
• α: 111.05 ± 0.002°
• β: 101.407 ± 0.002°
• γ: 96.042 ± 0.002°
• Cell volume: 5171.7 ± 0.7 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No