Information card for entry 7113922

Structure parameters

• Formula: C44 H39 Cl Cu N O P2 S
• Calculated formula: C44 H39 Cl Cu N O P2 S
• SMILES: [Cu](Cl)([S]=C(OC)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: 43.7273 ± 0.0013 Å
• b: 9.6943 ± 0.0003 Å
• c: 19.2365 ± 0.0004 Å
• α: 90°
• β: 105.83 ± 0.004°
• γ: 90°
• Cell volume: 7845.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No