Information card for entry 7224591

Structure parameters

• Common name: Cp3
• Formula: C62 H54 Cu2 I2 N8 O2 P2 S2
• Calculated formula: C62 H54 Cu2 I2 N8 O2 P2 S2
• SMILES: c1cc(cc[n]1[Cu]1([I][Cu]([I]1)([n]1ccc(cc1)/C=N/NC(=O)c1cccs1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)/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: 8.6337 ± 0.0006 Å
• b: 13.7145 ± 0.001 Å
• c: 14.4014 ± 0.0012 Å
• α: 70.112 ± 0.007°
• β: 83.697 ± 0.006°
• γ: 71.99 ± 0.006°
• Cell volume: 1524.9 ± 0.2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No