Information card for entry 2201804

Structure parameters

• Common name: Quinolinium Fumarate
• Chemical name: Quinolinium Fumarate
• Formula: C13 H11 N O4
• Calculated formula: C13 H11 N O4
• SMILES: [nH+]1cccc2c1cccc2.O=C(O)\C=C/C(=O)[O-]
• Title of publication: Quinolinium fumarate
• Authors of publication: Shan, Ning; Batchelor, Elaine; Jones, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o397 - o398
• a: 22.5838 ± 0.0005 Å
• b: 3.7273 ± 0.0001 Å
• c: 13.2912 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1118.81 ± 0.06 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes