Information card for entry 4323241

Structure parameters

• Formula: C45 H35 Ni O3 P S3
• Calculated formula: C44.95 H34.95 Ni O3 P S3
• Title of publication: Synthesis and Stereochemistry of Homoleptic Transition Metal Thiobenzoate Complexes, (Ph4P)[M(SC{O}Ph)3] (M = Mn, Co, and Ni)
• Authors of publication: Rema Devy; Jagadese J. Vittal; Philip A. W. Dean
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 6939 - 6941
• a: 13.2343 ± 0.0002 Å
• b: 13.2343 ± 0.0002 Å
• c: 19.7741 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2999.36 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.1051
• Weighted residual factors for significantly intense reflections: 0.0961
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No