Information card for entry 1557635

Structure parameters

• Common name: diBIP-Imine-OMe
• Chemical name: 7-(4-Methoxyphenyliminomethyl-1H-benzimidazole-2-yl)-2-(3,5-di-tert-butyl-2-hydroxyphenyl-1-yl)-1H-benzimidazole
• Formula: C73 H76 Cl2 N10 O4
• Calculated formula: C73 H76 Cl2 N10 O4
• Title of publication: Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires
• Authors of publication: Odella, Emmanuel; Mora, S. Jimena; Wadsworth, Brian L.; Goings, Joshua J.; Gervaldo, Miguel A.; Sereno, Leonides E.; Groy, Thomas L.; Gust, Devens; Moore, Thomas A.; Moore, Gary F.; Hammes-Schiffer, Sharon; Moore, Ana L.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3820 - 3828
• a: 33.136 ± 0.004 Å
• b: 6.8671 ± 0.0008 Å
• c: 30.967 ± 0.004 Å
• α: 90°
• β: 100.031 ± 0.002°
• γ: 90°
• Cell volume: 6938.8 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No