Information card for entry 2312773

Structure parameters

• Chemical name: (<i>E</i>)-4-(4-Methylstyryl)pyridine–(E)-but-2-enedioic acid (2/1)
• Formula: C32 H30 N2 O4
• Calculated formula: C32 H30 N2 O4
• SMILES: c1cc(ccn1)/C=C/c1ccc(C)cc1.c1cc(cc[nH+]1)/C=C/c1ccc(C)cc1.C(=O)(/C=C/C(=O)O)[O-]
• Title of publication: Computation screening for incorrectly determined cocrystal structures.
• Authors of publication: Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 208 - 216
• a: 21.952 Å
• b: 7.3477 Å
• c: 17 Å
• α: 90°
• β: 104.61°
• γ: 90°
• Cell volume: 2653.38 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No