Information card for entry 2218609

Structure parameters

• Chemical name: Diethyl 3-amino-4-[(triphenylphosphoranylidene)amino]thieno[2,3-<i>b</i>]thiophene- 2,5-dicarboxylate
• Formula: C30 H27 N2 O4 P S2
• Calculated formula: C30 H27 N2 O4 P S2
• SMILES: c1(ccccc1)P(c1ccccc1)(c1ccccc1)=Nc1c(C(=O)OCC)sc2c1c(c(C(=O)OCC)s2)N
• Title of publication: Diethyl 3-amino-4-[(triphenylphosphoranylidene)amino]thieno[2,3-<i>b</i>]thiophene-2,5-dicarboxylate
• Authors of publication: Wang, Xiang; Li, Yan; Liu, Ming-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1180
• a: 13.126 ± 0.0009 Å
• b: 15.3616 ± 0.001 Å
• c: 16.6497 ± 0.0011 Å
• α: 68.14 ± 0.001°
• β: 71.043 ± 0.001°
• γ: 68.969 ± 0.001°
• Cell volume: 2836.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes