Information card for entry 4032730

Structure parameters

• Formula: C34 H28 N2 O4 S2
• Calculated formula: C34 H28 N2 O4 S2
• SMILES: c1(C(=O)OCC)c(c(c2sccc2)[nH]c1c1c(C(=O)OCC)c(c(c2cccs2)[nH]1)c1ccccc1)c1ccccc1
• Title of publication: Stable 5,5'-Substituted 2,2'-Bipyrroles: Building Blocks for Macrocyclic and Materials Chemistry.
• Authors of publication: Anguera, Gonzalo; Kauffmann, Brice; Borrell, José I; Borrós, Salvador; Sánchez-García, David
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 6904 - 6912
• a: 8.282 ± 0.006 Å
• b: 9.706 ± 0.009 Å
• c: 10.928 ± 0.007 Å
• α: 113.515 ± 0.011°
• β: 93.064 ± 0.001°
• γ: 114.23 ± 0.03°
• Cell volume: 709.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No