Information card for entry 4032731

Structure parameters

• Formula: C52 H60 N2 O6
• Calculated formula: C52 H60 N2 O6
• SMILES: O(C(=O)c1c(c2ccc(OCCCCCCCC)cc2)c([nH]c1c1[nH]c(c2ccccc2)c(c2ccc(OCCCCCCCC)cc2)c1C(=O)OC)c1ccccc1)C
• 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: 13.109 ± 0.003 Å
• b: 10.35 ± 0.002 Å
• c: 16.408 ± 0.003 Å
• α: 90°
• β: 94.59 ± 0.03°
• γ: 90°
• Cell volume: 2219.1 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.056
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No