Information card for entry 1548115

Structure parameters

• Formula: C8 H8 Br2 Cd N4 O2
• Calculated formula: C8 H8 Br2 Cd N4 O2
• SMILES: [Cd]1(Br)([n]2c[nH]c(=O)cc2)(Br)([n]2c[nH]c(=O)cc2)[Br][Cd]([Br]1)([n]1c[nH]c(=O)cc1)[n]1c[nH]c(=O)cc1
• Title of publication: Building inorganic supramolecular architectures using principles adopted from the organic solid state
• Authors of publication: Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 1
• a: 3.884 ± 0.0003 Å
• b: 23.164 ± 0.002 Å
• c: 7.0359 ± 0.0008 Å
• α: 90°
• β: 93.712 ± 0.009°
• γ: 90°
• Cell volume: 631.68 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No