Information card for entry 7202453

Structure parameters

• Formula: C21 H18 N2 O3
• Calculated formula: C21 H18 N2 O3
• SMILES: O=C(/C=C/c1ccncc1)/C=C/c1ccncc1.Oc1cc(O)ccc1
• 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: 9.543 ± 0.004 Å
• b: 21.387 ± 0.009 Å
• c: 8.802 ± 0.004 Å
• α: 90°
• β: 94.868 ± 0.013°
• γ: 90°
• Cell volume: 1790 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No