Information card for entry 7229260

Structure parameters

• Formula: C3 H5 Cu N4 S
• Calculated formula: C3 H5 Cu N4 S
• Title of publication: Four CuI(ett) Coordination polymorphs and Changes in XRD Upon Hydrothermal Condition Optimization
• Authors of publication: Tao, Ye; Li, You; Pang, Xuhong; Li, Haiye; Huang, Fu-Ping; Qin, Huangfei; Bian, He-Dong
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.8733 ± 0.0006 Å
• b: 6.4879 ± 0.0002 Å
• c: 10.8539 ± 0.0009 Å
• α: 90°
• β: 105.551 ± 0.008°
• γ: 90°
• Cell volume: 601.97 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No