Information card for entry 4324290

Structure parameters

• Formula: C67 H69 B N Ni O2.5 P3 S
• Calculated formula: C67.5 H57 B N Ni O2 P3 S
• Title of publication: Kinetic and Theoretical Studies on the Protonation of [Ni(2-SC6H4N){PhP(CH2CH2PPh2)2}]+: Nitrogen versus Sulfur as the Protonation Site
• Authors of publication: Athinoula L. Petrou; Andreas D. Koutselos; Hilal S. Wahab; William Clegg; Ross W. Harrington; Richard A. Henderson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 847 - 857
• a: 11.6661 ± 0.0006 Å
• b: 14.3526 ± 0.0007 Å
• c: 20.1381 ± 0.001 Å
• α: 73.159 ± 0.002°
• β: 73.332 ± 0.002°
• γ: 67.844 ± 0.002°
• Cell volume: 2928.4 ± 0.3 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: 0.0699
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No