Information card for entry 2312767

Structure parameters

• Chemical name: 1,3-bis(3-Pyridyl)urea succinic acid
• Formula: C15 H16 N4 O5
• Calculated formula: C15 H16 N4 O5
• SMILES: n1cc(NC(=O)Nc2cnccc2)ccc1.OC(=O)CCC(=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: 37.809 ± 0.013 Å
• b: 5.2412 ± 0.0019 Å
• c: 16.254 ± 0.006 Å
• α: 90°
• β: 108.433 ± 0.018°
• γ: 90°
• Cell volume: 3055.7 ± 1.9 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No