Information card for entry 4310950

Structure parameters

• Formula: C38 H34 Ni P2 S2
• Calculated formula: C38 H34 Ni P2 S2
• SMILES: C1[P](c2ccccc2)(c2ccccc2)[Ni](Sc2ccccc2)([P](C1)(c1ccccc1)c1ccccc1)Sc1ccccc1
• Title of publication: Proton Transfer to Nickel-Thiolate Complexes. 1. Protonation of [Ni(SC6H4R-4)2(Ph2PCH2CH2PPh2)] (R = Me, MeO, H, Cl, or NO2)
• Authors of publication: Valerie Autissier; William Clegg; Ross W. Harrington; Richard A. Henderson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3098 - 3105
• a: 14.3764 ± 0.0016 Å
• b: 15.9241 ± 0.0012 Å
• c: 14.1357 ± 0.0013 Å
• α: 90°
• β: 92.756 ± 0.002°
• γ: 90°
• Cell volume: 3232.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No