Information card for entry 4510806

Structure parameters

• Formula: C18 H15 N3 O2
• Calculated formula: C18 H15 N3 O2
• SMILES: C(=O)c1ccccc1NC(=O)c1cc(ccc1)Cn1cncc1
• Title of publication: Polymorphic Diversity:N-Phenylbenzamide as a Possible Polymorphophore
• Authors of publication: Zipp, Caitlin F.; Dirr, Heini W.; Fernandes, Manuel A.; Marques, Helder M.; Michael, Joseph P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3463
• a: 8.2469 ± 0.0002 Å
• b: 8.2333 ± 0.0002 Å
• c: 22.0039 ± 0.0005 Å
• α: 90°
• β: 95.544 ± 0.002°
• γ: 90°
• Cell volume: 1487.06 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0759
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No