Information card for entry 4084162

Structure parameters

• Chemical name: (4-nitrophenyl)phenylmethanone
• Formula: C13 H9 N O3
• Calculated formula: C13 H9 N O3
• SMILES: O=C(c1ccc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Synthesis, Structural Characterization, and Catalytic Evaluation of Phosphinoferrocene Ligands Bearing Extended Urea-Amide Substituents
• Authors of publication: Solařová, Hana; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4131
• a: 3.919 ± 0.0002 Å
• b: 23.0512 ± 0.0011 Å
• c: 11.5262 ± 0.0005 Å
• α: 90°
• β: 90.575 ± 0.002°
• γ: 90°
• Cell volume: 1041.2 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No