Information card for entry 7224588

Structure parameters

• Common name: Cp1
• Formula: C58 H48 Cl2 Cu2 N6 O2 P2 S2
• Calculated formula: C58 H48 Cl2 Cu2 N6 O2 P2 S2
• SMILES: c1cc(cc[n]1[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Cl][Cu]([Cl]1)([n]1ccc(cc1)/C=N/NC(=O)c1cccs1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)/C=N/NC(=O)c1cccs1
• 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: 21.368 ± 0.0011 Å
• b: 14.5156 ± 0.0009 Å
• c: 18.5708 ± 0.0009 Å
• α: 90°
• β: 105.412 ± 0.005°
• γ: 90°
• Cell volume: 5553 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.075
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No