Information card for entry 2244009

Structure parameters

• Chemical name: 2-(4-Methylphenyl)-1<i>H</i>-perimidine hemihydrate
• Formula: C18 H15 N2 O0.5
• Calculated formula: C18 H15 N2 O0.5
• Title of publication: Syntheses and crystal structures of 2-(<i>p</i>-tolyl)-1<i>H</i>-perimidine hemihydrate and 1-methyl-2-(<i>p</i>-tolyl)-1<i>H</i>-perimidine
• Authors of publication: Kalle, Paulina; Tatarin, Sergei V.; Kiseleva, Marina A.; Zakharov, Alexander Yu.; Smirnov, Daniil E.; Bezzubov, Stanislav I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 7.2131 ± 0.0002 Å
• b: 13.8648 ± 0.0005 Å
• c: 53.4532 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5345.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes