Information card for entry 7202454

Structure parameters

• Formula: C23 H21 N3 O4
• Calculated formula: C23 H21 N3 O4
• SMILES: Oc1cc(O)cc(O)c1.O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.N#CC
• Title of publication: Stepwise dimerization of double [2 + 2] reaction in the co-crystals of 1,5-bis(4-pyridyl)-1,4-pentadiene-3-one and phloroglucinol: a single-crystal to single-crystal transformation
• Authors of publication: Santra, Ramkinkar; Biradha, Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 1524
• a: 15.7801 ± 0.0013 Å
• b: 13.6092 ± 0.0011 Å
• c: 19.7644 ± 0.0016 Å
• α: 90°
• β: 91.767 ± 0.003°
• γ: 90°
• Cell volume: 4242.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1225
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No