Information card for entry 7709057

Structure parameters

• Formula: C12 H3 Cd I3 N4 O7
• Calculated formula: C12 H3 Cd I3 N4 O7
• Title of publication: Halogen bonding in cadmium(II) MOFs: influence on the structure and on the nitroaldol reaction in aqueous medium
• Authors of publication: Gurbanov, Atash V.; Kuznetsov, Maxim L.; Karmakar, Anirban; Aliyeva, Vusala; Mahmudov, Kamran T.; Pombeiro, Armando J. L.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.2124 ± 0.0009 Å
• b: 29.969 ± 0.003 Å
• c: 11.2765 ± 0.0012 Å
• α: 90°
• β: 111.977 ± 0.004°
• γ: 90°
• Cell volume: 2887.1 ± 0.5 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: 0.0748
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No