Information card for entry 2216175

Structure parameters

• Chemical name: Diethyl 3-methyl-5-(triphenylphosphoranyleneamino)thiophene-2,4-dicarboxylate
• Formula: C29 H28 N O4 P S
• Calculated formula: C29 H28 N O4 P S
• SMILES: s1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(c(c1C(=O)OCC)C)C(=O)OCC
• Title of publication: Diethyl 3-methyl-5-(triphenylphosphoranyleneamino)thiophene-2,4-dicarboxylate
• Authors of publication: Jiao, Yuan-Hong; Zhang, Qian; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4466 - o4466
• a: 8.937 ± 0.001 Å
• b: 22.593 ± 0.001 Å
• c: 13.745 ± 0.002 Å
• α: 90°
• β: 105.411 ± 0.001°
• γ: 90°
• Cell volume: 2675.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes