Information card for entry 2210019

Structure parameters

• Common name: (Z)-3-(4-Nitrophenyl)-2-phenyl-2-propenoic acid monohydrate
• Chemical name: (Z)-3-(4-Nitrophenyl)-2-phenyl-2-propenoic acid monohydrate
• Formula: C15 H13 N O5
• Calculated formula: C15 H13 N O5
• SMILES: O=C(O)C(=C\c1ccc(N(=O)=O)cc1)/c1ccccc1.O
• Title of publication: (<i>Z</i>)-3-(4-Nitrophenyl)-2-phenyl-2-propenoic acid monohydrate
• Authors of publication: Sadiq-ur-Rehman; Ali, Saqib; Shahzadi, Saira; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3313 - o3315
• a: 7.578 ± 0.002 Å
• b: 10.282 ± 0.002 Å
• c: 16.832 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1311.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No