Information card for entry 4327463

Structure parameters

• Formula: C51 H56 B N7 Ni2 O S3
• Calculated formula: C51 H56 B N7 Ni2 O S3
• SMILES: [Ni]123SC(=C4CCCC4=[N]1CC1[O]3[Ni]345([S]2c2[n]4cccc2)[N](C1)(Cn1[n]3c(cc1C)C)Cn1[n]5c(cc1C)C)SC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mixed-Spin Binuclear Nickel(II) Complexes in Unsymmetrical Ligand Environments and Related Mononuclear Compounds: Electronic and Molecular Structures in Solution and in the Solid State
• Authors of publication: Dipesh Ghosh; Suman Mukhopadhyay; Satyabrata Samanta; Ki-Young Choi; Akira Endo; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7189 - 7199
• a: 10.0522 ± 0.0008 Å
• b: 19.691 ± 0.003 Å
• c: 25.117 ± 0.005 Å
• α: 90°
• β: 91.901 ± 0.01°
• γ: 90°
• Cell volume: 4968.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No