Information card for entry 2242266

Structure parameters

• Chemical name: (3,5-Dimethyl-1<i>H</i>-pyrrol-2-yl)diphenylphosphine oxide
• Formula: C18 H18 N O P
• Calculated formula: C18 H18 N O P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1c(cc([nH]1)C)C
• Title of publication: Crystal structure of (3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)diphenylphosphine oxide
• Authors of publication: Kang, Sung Kwon; Choi, Eung Man; Son, Kyung-sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1268 - 1270
• a: 10.656 ± 0.006 Å
• b: 14.765 ± 0.008 Å
• c: 20.757 ± 0.011 Å
• α: 90°
• β: 98.378 ± 0.008°
• γ: 90°
• Cell volume: 3231 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes