Information card for entry 7224592

Structure parameters

• Common name: Cp2
• Formula: C62 H54 Br2 Cu2 N8 O2 P2 S2
• Calculated formula: C62 H54 Br2 Cu2 N8 O2 P2 S2
• SMILES: c1cc(cc[n]1[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Br][Cu]([n]2ccc(cc2)/C=N/NC(=O)c2cccs2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Br]1)/C=N/NC(=O)c1cccs1.N#CC.N#CC
• 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: 8.5296 ± 0.0009 Å
• b: 13.6245 ± 0.0018 Å
• c: 14.4843 ± 0.0017 Å
• α: 69.313 ± 0.011°
• β: 83.252 ± 0.009°
• γ: 72.076 ± 0.01°
• Cell volume: 1498.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0994
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No