Information card for entry 2015702

Structure parameters

• Common name: quinolinium hydrogen L-(+)-tartrate monohydrate
• Chemical name: quinolinium hydrogen (2R),3R)-tartrate monohydrate
• Formula: C13 H15 N O7
• Calculated formula: C13 H15 N O7
• SMILES: [nH+]1cccc2ccccc12.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.O
• Title of publication: Proton-transfer and non-transfer in compounds of quinoline and quinaldic acid with <small>L</small>-tartaric acid
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o694 - o698
• a: 7.2546 ± 0.0006 Å
• b: 9.4922 ± 0.0008 Å
• c: 19.4571 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1339.86 ± 0.19 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes