Information card for entry 1512682

Structure parameters

• Formula: C48 H40.69 Cu N10 O6.35
• Calculated formula: C48 H40.696 Cu N10 O6.348
• Title of publication: Crystal structure and theoretical computation study on a self-inclusion layered discrete CuII and PPz complex
• Authors of publication: Chun-Yong Xing; Qi-Wu Yang; Jing-Ze Wang; Hai-Bin Song; Wen-Qin Zhang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 31 - 35
• a: 53.737 ± 0.004 Å
• b: 5.797 ± 0.0006 Å
• c: 13.689 ± 0.0014 Å
• α: 90°
• β: 102.697 ± 0.003°
• γ: 90°
• Cell volume: 4160 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No