Information card for entry 7050008

Structure parameters

• Common name: 3-(4-Dimethylamino-phenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid ethyl ester
• Chemical name: 3-(4-Dimethylamino-phenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid ethyl ester
• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• 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: 9.8173 ± 0.0011 Å
• b: 13.3363 ± 0.0011 Å
• c: 15.9016 ± 0.001 Å
• α: 67.237 ± 0.005°
• β: 80.48 ± 0.008°
• γ: 72.421 ± 0.008°
• Cell volume: 1827.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No