Information card for entry 2228083

Structure parameters

• Chemical name: Quinoline-2-carbonitrile‒fumaric acid (1/0.5)
• Formula: C12 H8 N2 O2
• Calculated formula: C12 H8 N2 O2
• SMILES: OC(=O)/C=C/C(=O)O.N#Cc1ccc2c(n1)cccc2.N#Cc1ccc2c(n1)cccc2
• Title of publication: Quinoline-2-carbonitrile‒fumaric acid (1/0.5)
• Authors of publication: Loh, Wan-Sin; Quah, Ching Kheng; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2357
• a: 3.7239 ± 0.0001 Å
• b: 19.1958 ± 0.0003 Å
• c: 13.6454 ± 0.0002 Å
• α: 90°
• β: 93.805 ± 0.001°
• γ: 90°
• Cell volume: 973.27 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes