Information card for entry 7211854

Structure parameters

• Formula: C9 H6 Cu3 N5 S3
• Calculated formula: C9 H6 Cu3 N5 S3
• Title of publication: Red phosphorescent cuprous halide/pseudohalide coordination polymers with pyrimidine-2-thionates as Co-ligands
• Authors of publication: Hao, Zheng-Ming; Wang, Jun; Zhang, Xian-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1103
• a: 10.764 ± 0.003 Å
• b: 7.732 ± 0.002 Å
• c: 16.538 ± 0.004 Å
• α: 90°
• β: 101.929 ± 0.005°
• γ: 90°
• Cell volume: 1346.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No