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Information card for entry 1557635
Preview
| Coordinates | 1557635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257385 (current) | 2020-10-06 | cif/ Updating files of 1557634, 1557635 Original log message: Adding full bibliography for 1557634--1557635.cif. |
1557635.cif |
| 251610 | 2020-05-05 | cif/ Updating files of 1557634, 1557635 Original log message: Adding full bibliography for 1557634--1557635.cif. |
1557635.cif |
| 249593 | 2020-03-21 | cif/ Adding structures of 1557634, 1557635 via cif-deposit CGI script. |
1557635.cif |
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Users of the data should acknowledge the original authors of the
structural data.