Information card for entry 7229262

Structure parameters

• Formula: C4.74 H6.84 Cu2 N8 S2
• Calculated formula: C4.728 H6.82 Cu2 N8 S2
• 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: 9.5028 ± 0.0003 Å
• b: 10.7121 ± 0.0004 Å
• c: 11.9937 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1220.9 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No