Information card for entry 7207461

Structure parameters

• Common name: Quinoline/fumaric acid (2:1)
• Formula: C22 H18 N2 O4
• Calculated formula: C22 H18 N2 O4
• SMILES: c1ccc2ccccc2n1.OC(=O)/C=C/C(=O)O.c1ccc2ccccc2n1
• Title of publication: An experimental screen for quinoline/fumaric acid salts and co-crystals
• Authors of publication: Bekö, Sándor L.; Schmidt, Martin U.; Bond, Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1967
• a: 3.8288 ± 0.0002 Å
• b: 10.6688 ± 0.0005 Å
• c: 12.0072 ± 0.0006 Å
• α: 67.07 ± 0.003°
• β: 89.415 ± 0.003°
• γ: 87.226 ± 0.003°
• Cell volume: 451.17 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No