Information card for entry 2015491

Structure parameters

• Chemical name: brucinium 3,5-dinitrobenzoate trihydrate
• Formula: C30 H36 N4 O13
• Calculated formula: C30 H36 N4 O13
• SMILES: O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O.O.O
• Title of publication: Brucinium 3,5-dinitrobenzoate methanol solvate, methanol disolvate and trihydrate
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o450 - o453
• a: 8.2499 ± 0.0008 Å
• b: 12.5379 ± 0.0012 Å
• c: 29.109 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3010.9 ± 0.5 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: 0.0747
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No