Information card for entry 1506112

Structure parameters

• Formula: C26 H28 Br2 N4 O4
• Calculated formula: C26 H28 Br2 N4 O4
• SMILES: Brc1c2nc(n(c2cc(c1)C)C(=O)OC(C)(C)C)c1n(c2c(n1)c(Br)cc(c2)C)C(=O)OC(C)(C)C
• Title of publication: Synthesis of 4,4'-bisaryl-2,2'-bisbenzimidazoles as building blocks for supramolecular structures.
• Authors of publication: Yasui, Yoshizumi; Frantz, Derik K.; Siegel, Jay S.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 4989 - 4992
• a: 11.0066 ± 0.0001 Å
• b: 14.624 ± 0.0002 Å
• c: 17.8129 ± 0.0002 Å
• α: 100.328 ± 0.0007°
• β: 103.636 ± 0.0009°
• γ: 97.9031 ± 0.0009°
• Cell volume: 2692.32 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0689
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No