Information card for entry 1546773

Structure parameters

• Chemical name: Diethyl (1-benzyl-4-phenyl-3-trifluoromethyl-1<i>H</i>-pyrrol-2-yl)phosphonate
• Formula: C22 H23 F3 N O3 P
• Calculated formula: C22 H23 F3 N O3 P
• SMILES: n1(c(P(=O)(OCC)OCC)c(c(c1)c1ccccc1)C(F)(F)F)Cc1ccccc1
• Title of publication: Diethyl (1-benzyl-4-phenyl-3-trifluoromethyl-1<i>H</i>-pyrrol-2-yl)phosphonate
• Authors of publication: Jezuita, Anna; Cal, Dariusz; Zagórski, Piotr; Ejsmont, Krzysztof; Zarychta, Bartosz
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 8
• Pages of publication: x171122
• a: 13.7056 ± 0.0003 Å
• b: 10.6494 ± 0.0002 Å
• c: 14.9163 ± 0.0003 Å
• α: 90°
• β: 91.744 ± 0.002°
• γ: 90°
• Cell volume: 2176.12 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes