Information card for entry 7202452

Structure parameters

• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: n1ccc(cc1)/C=C/C(=O)/C=C/c1ccncc1
• 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: 8.1243 ± 0.0004 Å
• b: 15.3477 ± 0.0007 Å
• c: 10.0546 ± 0.0004 Å
• α: 90°
• β: 104.037 ± 0.001°
• γ: 90°
• Cell volume: 1216.26 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No