Information card for entry 7228066

Structure parameters

• Formula: C29 H32 Br4 N8
• Calculated formula: C29 H32 Br4 N8
• SMILES: C(=[NH2+])(c1ccc(cc1)C(c1ccc(C(=[NH2+])N)cc1)(c1ccc(C(=[NH2+])N)cc1)c1ccc(C(=[NH2+])N)cc1)N.[Br-].[Br-].[Br-].[Br-]
• Title of publication: Mixed halide/oxoanion-templated frameworks
• Authors of publication: Morshedi, Mahbod; White, Nicholas G.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 2367
• a: 13.3818 ± 0.0003 Å
• b: 7.1209 ± 0.0001 Å
• c: 21.9744 ± 0.0004 Å
• α: 90°
• β: 95.8782 ± 0.0019°
• γ: 90°
• Cell volume: 2082.94 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9495
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No