Information card for entry 7150592

Structure parameters

• Formula: C45 H46 N4 O3
• Calculated formula: C45 H46 N4 O3
• SMILES: O(c1cc(c(c2c3nc4n(c3cc(c2)C)Cc2ccccc2Cn2c3c(nc42)c(cc(c3)C)c2c(cc(OC)cc2C)C)c(c1)C)C)C.O=C(C)C
• Title of publication: Synthesis, X-ray crystal structures, and computational studies of 1,1′-bridged 4,4′-diaryl-2,2′-bibenzimidazoles: building blocks for supramolecular structures
• Authors of publication: Frantz, Derik K.; Sullivan, Ashley A.; Yasui, Yoshizumi; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2347 - 2352
• a: 21.4622 ± 0.0003 Å
• b: 7.4031 ± 0.0001 Å
• c: 23.7326 ± 0.0003 Å
• α: 90°
• β: 94.2256 ± 0.0009°
• γ: 90°
• Cell volume: 3760.55 ± 0.09 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• 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: 0.1144
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No