Information card for entry 2312772

Structure parameters

• Chemical name: 1,3-Di-4-pyridylpropane–2-hydroxybenzene-1,4-dicarboxylic acid (1/2)
• Formula: C29 H26 N2 O10
• Calculated formula: C29 H26 N2 O10
• 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: 22.9392 ± 0.0011 Å
• b: 4.7809 ± 0.0002 Å
• c: 24.1632 ± 0.0011 Å
• α: 90°
• β: 96.542 ± 0.006°
• γ: 90°
• Cell volume: 2632.7 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 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: 0.1035
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No