Information card for entry 7227180

Structure parameters

• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: c1cccc2c1C=Cc1ccccc1N2C(=O)N
• Title of publication: Growing single crystals of small molecules by thermal recrystallization, a viable option even for minute amounts of material?
• Authors of publication: Nievergelt, Philipp P.; Spingler, Bernhard
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 142
• a: 7.49441 ± 0.0001 Å
• b: 11.0643 ± 0.00014 Å
• c: 13.8036 ± 0.00015 Å
• α: 90°
• β: 92.9142 ± 0.0011°
• γ: 90°
• Cell volume: 1143.12 ± 0.02 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No