Information card for entry 4303572

Structure parameters

• Formula: C33 H50 Ni O P2 S4
• Calculated formula: C33 H50 Ni O P2 S4
• SMILES: [Ni]12(Sc3c(S1)cc1SC(=O)Sc1c3)[P](C1CCCCC1)(C1CCCCC1)CC[P]2(C1CCCCC1)C1CCCCC1
• 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: 12.0645 ± 0.0019 Å
• b: 17.391 ± 0.003 Å
• c: 16.307 ± 0.003 Å
• α: 90°
• β: 102.639 ± 0.003°
• γ: 90°
• Cell volume: 3338.5 ± 1 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: 0.0595
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1139
• 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: No
• Has Fobs: No