Information card for entry 2015793

Structure parameters

• Chemical name: brucinium 4-nitrobenzoate 2.6 hydrate
• Formula: C30 H36.2 N3 O10.6
• Calculated formula: C30 H34.6 N3 O10.6
• Title of publication: Isomorphous brucinium 4-nitrobenzoate methanol solvate and brucinium 4-nitrobenzoate dihydrate
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o120 - o122
• a: 8.075 ± 0.002 Å
• b: 12.464 ± 0.002 Å
• c: 29.994 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3018.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2387
• Weighted residual factors for all reflections included in the refinement: 0.2613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes