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Information card for entry 7215128
Preview
| Coordinates | 7215128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(2'-hydroxyphenyl)benzimidazole |
|---|---|
| Formula | C13 H10 N2 O |
| Calculated formula | C13 H10 N2 O |
| SMILES | c1(c(cccc1)O)c1nc2ccccc2[nH]1 |
| Title of publication | Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy. |
| Authors of publication | Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 47 |
| Pages of publication | 16448 - 16457 |
| a | 3.7658 ± 0.0016 Å |
| b | 22.03 ± 0.009 Å |
| c | 5.801 ± 0.002 Å |
| α | 90° |
| β | 94.516 ± 0.005° |
| γ | 90° |
| Cell volume | 479.8 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215128.cif |
| 180482 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/51. |
7215128.cif |
| 111134 | 2014-04-20 | cif/ Adding structures of 7215128 via cif-deposit CGI script. |
7215128.cif |
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Users of the data should acknowledge the original authors of the
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