Information card for entry 7203586

Structure parameters

• Common name: 2,3 lutidine fumaric acid co-crystal
• Formula: C18 H22 N2 O4
• Calculated formula: C18 H22 N2 O4
• SMILES: c1ccnc(c1C)C.C(=C\C(=O)O)/C(=O)O.c1(c(cccn1)C)C
• Title of publication: Cocrystallisation of succinic and fumaric acids with lutidines: a systematic study
• Authors of publication: Haynes, Delia A.; Jones, William; Motherwell, W. D. Samuel
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 830
• a: 9.8746 ± 0.0004 Å
• b: 7.1925 ± 0.0004 Å
• c: 12.2559 ± 0.0005 Å
• α: 90°
• β: 96.81 ± 0.003°
• γ: 90°
• Cell volume: 864.31 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No