Information card for entry 1512968

Structure parameters

• Formula: C57 H45 Cu O3 P2 S3 Zn
• Calculated formula: C57 H45 Cu O3 P2 S3 Zn
• SMILES: [Zn]12([S](C(=O)c3ccccc3)[Cu](SC(=[O]1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)SC(=[O]2)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Syntheses and structural studies of heterobimetallic thiocarboxylate complexes containing zinc and copper
• Authors of publication: Suryabhan Singh; Jyotsna Chaturvedi; A.S. Aditya; N. Rajasekhar Reddy; Subrato Bhattacharya
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 6 - 9
• a: 12.2553 ± 0.0006 Å
• b: 14.0872 ± 0.0004 Å
• c: 29.2874 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5056.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No