Information card for entry 4310955

Structure parameters

• Formula: C68 H65 B N Ni O3 P3 S
• Calculated formula: C68 H57 B N Ni O3 P3 S
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)Sc1ccc(cc1)N(=O)=O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Proton Transfer to Nickel-Thiolate Complexes. 2. Rate-Limiting Intramolecular Proton Transfer in the Reactions of [Ni(SC6H4R-4)(PhP{CH2CH2PPh2}2)]+ (R = NO2, Cl, H, Me, or MeO)
• Authors of publication: Valerie Autissier; Pedro Martin Zarza; Athinoula Petrou; Richard A. Henderson; Ross W. Harrington; William C. Clegg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3106 - 3115
• a: 13.6285 ± 0.0006 Å
• b: 14.2556 ± 0.0006 Å
• c: 16.8955 ± 0.0007 Å
• α: 100.676 ± 0.002°
• β: 100.032 ± 0.002°
• γ: 114.412 ± 0.002°
• Cell volume: 2819.6 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No