Information card for entry 7240865

Structure parameters

• Common name: CuIPyTBA
• Formula: C9 H12 Cu I N2 O S
• Calculated formula: C9 H12 Cu I N2 O S
• Title of publication: Cu(I)-iodide coordination polymers with aromatic thioamides
• Authors of publication: Rosendo, Paula; Perles, Josefina; Zamora, Felix; Delgado, Salome
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.5183 ± 0.0001 Å
• b: 15.1179 ± 0.0002 Å
• c: 11.7005 ± 0.0002 Å
• α: 90°
• β: 103.661 ± 0.001°
• γ: 90°
• Cell volume: 1292.27 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0225
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No