Information card for entry 4327465

Structure parameters

• Formula: C28 H43 Cl N8 Ni2 O7 S2
• Calculated formula: C28 H41 Cl N8 Ni2 O7 S2
• SMILES: [Ni]123[N](=C4C(=C(S1)SC)CCC4)CC1C[N]45[Ni]([n]6n(C5)c(C)cc6C)([n]5n(C4)c(C)cc5C)(n4[n]3ccc4)([O]12)[OH2].Cl(=O)(=O)(=O)[O-].C(=O)(C)C
• 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: 21.558 ± 0.003 Å
• b: 11.428 ± 0.005 Å
• c: 15.4938 ± 0.0019 Å
• α: 90°
• β: 106.911 ± 0.01°
• γ: 90°
• Cell volume: 3652.1 ± 1.7 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: 0.0919
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No