Information card for entry 4303571

Structure parameters

• Formula: C37 H26 Ni O P2 S4
• Calculated formula: C37 H26 Ni O P2 S4
• SMILES: [Ni]12(Sc3c(S1)cc1SC(=O)Sc1c3)[P](c1ccccc1)(c1ccccc1)c1c([P]2(c2ccccc2)c2ccccc2)cccc1
• Title of publication: Synthesis, Structures, and Properties of 1,2,4,5-Benzenetetrathiolate Linked Group 10 Metal Complexes
• Authors of publication: Kuppuswamy Arumugam; Mohamed C. Shaw; P. Chandrasekaran; Dino Villagrán; Thomas G. Gray; Joel T. Mague; James P. Donahue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10591 - 10607
• a: 9.1603 ± 0.0009 Å
• b: 18.829 ± 0.0018 Å
• c: 19.0909 ± 0.0018 Å
• α: 90°
• β: 94.311 ± 0.002°
• γ: 90°
• Cell volume: 3283.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No