Information card for entry 4032575

Structure parameters

• Formula: C38 H32 N2 O4
• Calculated formula: C38 H32 N2 O4
• SMILES: C(=O)(c1c([nH]c(c1c1ccccc1)c1ccccc1)c1c(C(=O)OCC)c(c2ccccc2)c(c2ccccc2)[nH]1)OCC
• 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: 8.1568 ± 0.0001 Å
• b: 10.0681 ± 0.0006 Å
• c: 11.0261 ± 0.0004 Å
• α: 63.31 ± 0.03°
• β: 68.71 ± 0.03°
• γ: 66.74 ± 0.03°
• Cell volume: 724 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No