Information card for entry 2311081

Structure parameters

• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: c12N(c3c(C=Cc2cccc1)cccc3)C(=O)N
• Title of publication: <i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector
• Authors of publication: van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 236 - 242
• a: 7.578 ± 0.012 Å
• b: 11.176 ± 0.002 Å
• c: 13.991 ± 0.013 Å
• α: 90°
• β: 93.08 ± 0.06°
• γ: 90°
• Cell volume: 1183 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2803
• Residual factor for significantly intense reflections: 0.2545
• Weighted residual factors for significantly intense reflections: 0.5435
• Weighted residual factors for all reflections included in the refinement: 0.5564
• Goodness-of-fit parameter for all reflections included in the refinement: 2.113
• Diffraction radiation wavelength: 0.02508 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes