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Information card for entry 1557634
Preview
| Coordinates | 1557634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557634.cif |
| 257385 | 2020-10-06 | cif/ Updating files of 1557634, 1557635 Original log message: Adding full bibliography for 1557634--1557635.cif. |
1557634.cif |
| 251610 | 2020-05-05 | cif/ Updating files of 1557634, 1557635 Original log message: Adding full bibliography for 1557634--1557635.cif. |
1557634.cif |
| 249593 | 2020-03-21 | cif/ Adding structures of 1557634, 1557635 via cif-deposit CGI script. |
1557634.cif |
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Users of the data should acknowledge the original authors of the
structural data.