Information card for entry 2015555

Structure parameters

• Chemical name: strychninium 4-nitrobenzoate
• Formula: C28 H27 N3 O6
• Calculated formula: C28 H27 N3 O6
• SMILES: O1[C@H]2CC(=O)N3c4ccccc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O=C([O-])c1ccc(N(=O)=O)cc1
• Title of publication: Isomorphous crystals of strychninium 4-chlorobenzoate and strychninium 4-nitrobenzoate
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o537 - o539
• a: 10.976 ± 0.002 Å
• b: 7.545 ± 0.001 Å
• c: 14.187 ± 0.002 Å
• α: 90°
• β: 98.29 ± 0.03°
• γ: 90°
• Cell volume: 1162.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes