Information card for entry 2233301

Structure parameters

• Chemical name: (1<i>E</i>,4<i>E</i>)-1-(3-Nitrophenyl)-5-phenylpenta-1,4-dien-3-one
• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: O=N(=O)c1cc(ccc1)/C=C/C(=O)/C=C/c1ccccc1
• Title of publication: (1<i>E</i>,4<i>E</i>)-1-(3-Nitrophenyl)-5-phenylpenta-1,4-dien-3-one
• Authors of publication: Samshuddin, S.; Butcher, Ray J.; Akkurt, Mehmet; Narayana, B.; Sarojini, B. K.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o74 - o75
• a: 11.9806 ± 0.0006 Å
• b: 9.8955 ± 0.0004 Å
• c: 12.5562 ± 0.0007 Å
• α: 90°
• β: 114.992 ± 0.007°
• γ: 90°
• Cell volume: 1349.21 ± 0.14 ų
• Cell temperature: 293 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: 0.0965
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes