Information card for entry 7050007

Structure parameters

• Common name: 3,5-Diphenyl-1H-pyrrole-2-carboxylic acid ethyl ester
• Chemical name: 3,5-Diphenyl-1H-pyrrole-2-carboxylic acid ethyl ester
• Formula: C19 H17 N O2
• Calculated formula: C19 H17 N O2
• SMILES: O=C(OCC)c1[nH]c(cc1c1ccccc1)c1ccccc1
• Title of publication: A study of the effects of subunit pre-orientation for diarylpyrrole esters; design of new aryl-heteroaryl fluorescent sensors
• Authors of publication: John Killoran; John F. Gallagher; Paul V. Murphy; Donal F. O'Shea
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 1258
• a: 10.5232 ± 0.0012 Å
• b: 7.5048 ± 0.0004 Å
• c: 20.2461 ± 0.0015 Å
• α: 90°
• β: 102.02 ± 0.007°
• γ: 90°
• Cell volume: 1563.9 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No