Information card for entry 7113924

Structure parameters

• Formula: C46 H43 Cl Cu N O P2 S
• Calculated formula: C46 H43 Cl Cu N O P2 S
• SMILES: [Cu]([S]=C(OC(C)C)Nc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• Title of publication: Investigation of putative arene-C-H...pi(quasi-chelate ring) interactions in copper(I) crystal structures
• Authors of publication: Chien Ing Yeo; Siti Nadiah Abdul Halim; Seik Weng Ng; Seng Lim Tan; Julio Zukerman-Schpector; Marco A. B. Ferreira; Edward R. T. Tiekink
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5984
• a: 16.306 ± 0.0008 Å
• b: 9.7632 ± 0.0005 Å
• c: 25.6601 ± 0.0015 Å
• α: 90°
• β: 91.484 ± 0.005°
• γ: 90°
• Cell volume: 4083.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No