Information card for entry 7224589

Structure parameters

• Chemical name: CuCl 542
• Formula: C29 H24 Cl Cu N3 O P S
• Calculated formula: C29 H24 Cl Cu N3 O P S
• SMILES: [Cu]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2C=[N]1NC(=O)c1sccc1
• Title of publication: Structural and photophysical characterization of mono- and binuclear Cu(i) complexes based on carbohydrazones: a combined experimental and computational study
• Authors of publication: Gholivand, Khodayar; Farshadfer, Kaveh; Roe, S. Mark; Gholami, Akram; Esrafili, Mehdi D.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 2873
• a: 14.862 ± 0.0003 Å
• b: 9.93191 ± 0.00019 Å
• c: 18.7016 ± 0.0004 Å
• α: 90°
• β: 99.793 ± 0.002°
• γ: 90°
• Cell volume: 2720.28 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0669
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No