Information card for entry 7106635

Structure parameters

• Formula: C12 H6 Br2 Cu N2 O4
• Calculated formula: C12 H6 Br2 Cu N2 O4
• Title of publication: Destruction and reconstruction of the robust [Cu2(OOCR)4] unit during crystal structure transformations between two coordination polymers
• Authors of publication: Miao Du; Cheng-Peng Li; Jing-Min Wu; Jian-Hua Guo; Wang Guichang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8088
• a: 11.2259 ± 0.0006 Å
• b: 11.646 ± 0.0007 Å
• c: 12.8181 ± 0.0005 Å
• α: 90°
• β: 116.694 ± 0.003°
• γ: 90°
• Cell volume: 1497.19 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No