Information card for entry 7209947

Structure parameters

• Chemical name: brucinium N-(3-nitrobenzoyl)-L-valinate brucine pentahydrate
• Formula: C58 H76 N6 O18
• Calculated formula: C58 H76 N6 O18
• 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.O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)CN(CC4)[C@H]5C2.O=C([O-])[C@@H](NC(=O)c1cc(N(=O)=O)ccc1)C(C)C.O.O.O.O.O
• Title of publication: Solid solutions of quasi-isomorphous diastereomeric salts ‒ kinetics versus thermodynamics
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 5681
• a: 7.904 ± 0.002 Å
• b: 12.189 ± 0.003 Å
• c: 15.721 ± 0.003 Å
• α: 106.65 ± 0.02°
• β: 103.48 ± 0.02°
• γ: 98.91 ± 0.03°
• Cell volume: 1370.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No