Information card for entry 7206738

Structure parameters

• Common name: 4-amino-benzophenone
• Formula: C13 H11 N O
• Calculated formula: C13 H11 N O
• SMILES: C(=O)(c1ccccc1)c1ccc(N)cc1
• Title of publication: High pressure modification of organic NLO materials: large conformational re-arrangement of 4-aminobenzophenone
• Authors of publication: Marelli, Elena; Casati, Nicola; Gozzo, Fabia; Macchi, Piero; Simoncic, Petra; Sironi, Angelo
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6845
• a: 9.047 ± 0.0005 Å
• b: 3.6626 ± 0.0002 Å
• c: 12.7481 ± 0.0015 Å
• α: 90°
• β: 92.304 ± 0.01°
• γ: 90°
• Cell volume: 422.07 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 2000000 kPa
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No