Information card for entry 7208761

Structure parameters

• Formula: C12 H6 Br2 Cd N2 O4
• Calculated formula: C12 H6 Br2 Cd N2 O4
• Title of publication: Novel metal‒organic frameworks based on 5-bromonicotinic acid: Multifunctional materials with H2 purification capabilities
• Authors of publication: Calahorro, Antonio J.; López-Viseras, Marta E.; Salinas-Castillo, Alfonso; Fairen-Jimenez, David; Colacio, Enrique; Cano, Joan; Rodríguez-Diéguez, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6390
• a: 11.2814 ± 0.0012 Å
• b: 9.9474 ± 0.0011 Å
• c: 13.2863 ± 0.0015 Å
• α: 90°
• β: 108.784 ± 0.001°
• γ: 90°
• Cell volume: 1411.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No