Information card for entry 7113923

Structure parameters

• Formula: C45 H41 Cl Cu N O P2 S
• Calculated formula: C45 H41 Cl Cu N O P2 S
• SMILES: [Cu](Cl)([S]=C(OCC)Nc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.1419 ± 0.0003 Å
• b: 13.0254 ± 0.0005 Å
• c: 15.2772 ± 0.0003 Å
• α: 84.35 ± 0.003°
• β: 76.69 ± 0.002°
• γ: 84.824 ± 0.003°
• Cell volume: 1949.64 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No