Information card for entry 4023411

Structure parameters

• Formula: C21 H21 N3 O5 S
• Calculated formula: C21 H21 N3 O5 S
• SMILES: s1c(/N=C/c2occc2)c(c(c1/N=C/c1n(ccc1)C)C(=O)OCC)C(=O)OCC
• Title of publication: Unsymmetric Pyrrole, Thiophene, and Furan-Conjugated Comonomers Prepared Using Azomethine Connections: Potential New Monomers for Alternating Homocoupled Products
• Authors of publication: Stéphane Dufresne; W. G. Skene
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3859 - 3866
• a: 15.041 ± 0.003 Å
• b: 7.5421 ± 0.0015 Å
• c: 18.827 ± 0.004 Å
• α: 90°
• β: 109.17 ± 0.03°
• γ: 90°
• Cell volume: 2017.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1529
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No