Information card for entry 1548113

Structure parameters

• Formula: C8 H8 Br2 Cd N4 O2
• Calculated formula: C8 H8 Br2 Cd N4 O2
• SMILES: [Cd]1(Br)([n]2cc(=O)[nH]cc2)(Br)([n]2cc(=O)[nH]cc2)[Br][Cd]([Br]1)([n]1cc(=O)[nH]cc1)[n]1cc(=O)[nH]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: 3.9043 ± 0.0002 Å
• b: 7.718 ± 0.0005 Å
• c: 20.6142 ± 0.0014 Å
• α: 90°
• β: 92.442 ± 0.005°
• γ: 90°
• Cell volume: 620.61 ± 0.07 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: 0.0397
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No