Information card for entry 1557634

Structure parameters

• Common name: BIP_CH2NEt2
• Chemical name: 2-(3?,5?-Di-tert-butyl-2?-hydroxyphenyl)-4-diethylmethyleneaminebenzimidazole
• Formula: C26 H37 N3 O
• Calculated formula: C26 H37 N3 O
• 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: 9.6311 ± 0.0006 Å
• b: 19.6619 ± 0.0013 Å
• c: 13.541 ± 0.0009 Å
• α: 90°
• β: 106.977 ± 0.001°
• γ: 90°
• Cell volume: 2452.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 0.2 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: 0.0831
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No