Information card for entry 4085827

Structure parameters

• Formula: C9 H9 N O2
• Calculated formula: C9 H9 N O2
• SMILES: O=C(N)c1ccc(cc1)C(=O)C
• Title of publication: Phosphinoferrocene Ureas: Synthesis, Structural Characterization, and Catalytic Use in Palladium-Catalyzed Cyanation of Aryl Bromides
• Authors of publication: Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1942
• a: 7.3878 ± 0.0004 Å
• b: 8.0385 ± 0.0004 Å
• c: 8.3075 ± 0.0004 Å
• α: 61.135 ± 0.002°
• β: 80.954 ± 0.002°
• γ: 63.766 ± 0.002°
• Cell volume: 386.57 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No