Information card for entry 1512969

Structure parameters

• Formula: C55 H47 Cu O4 P2 S6 Zn
• Calculated formula: C55 H47 Cu O4 P2 S6 Zn
• SMILES: s1c(ccc1)C1S[Cu]2([S](C(=O)c3sccc3)[Zn]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=1)OC(=[S]2)c1sccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• 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: 10.553 ± 0.005 Å
• b: 20.054 ± 0.005 Å
• c: 25.727 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.567 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5439 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No