Information card for entry 4324289

Structure parameters

• Formula: C63 H57 B N Ni P3 S
• Calculated formula: C63 H57 B N Ni P3 S
• SMILES: [Ni]123([P](CC[P]2(c2ccccc2)c2ccccc2)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)Sc1[n]3cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.6807 ± 0.0015 Å
• b: 13.1347 ± 0.0015 Å
• c: 17.164 ± 0.002 Å
• α: 105.075 ± 0.0009°
• β: 97.1106 ± 0.0009°
• γ: 97.4014 ± 0.001°
• Cell volume: 2700.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.6727 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No