Information card for entry 2211393

Structure parameters

• Chemical name: Cinchoninium 3-Carboxybenzoate
• Formula: C27 H28 N2 O5
• Calculated formula: C27 H28 N2 O5
• SMILES: O[C@@H](c1c2c(ncc1)cccc2)[C@@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C.[O-]C(=O)c1cccc(c1)C(=O)O
• Title of publication: Cinchoninium hydrogen isophthalate at 153K
• Authors of publication: Kui-Wu Wang; Hui-Min Zhang; Bo-Jun Zheng; li Peng; Zhi-Min Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5791 - o5793
• a: 8.5208 ± 0.0006 Å
• b: 10.2582 ± 0.0008 Å
• c: 26.8066 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2343.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes