Information card for entry 4306993

Structure parameters

• Formula: C20 H40 Br Cu N4 Ni2 O4 S4
• Calculated formula: C20 H40 Br Cu N4 Ni2 O4 S4
• SMILES: [Ni]123S(=O)(=O)CC[N]42CCC[N]3(CCC4)CC[S]1[Cu](Br)[S]1[Ni]23S(=O)(=O)CC[N]42CCC[N]3(CCC4)CC1
• Title of publication: Control of S-Based Aggregation: Designed Synthesis of NiM2 and Ni2M Trinuclear Complexes
• Authors of publication: Stephen P. Jeffery; Michael L. Singleton; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 179 - 185
• a: 8.467 ± 0.005 Å
• b: 11.6 ± 0.007 Å
• c: 27.87 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2737 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No