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Information card for entry 2239005
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| Coordinates | 2239005.cif |
|---|---|
| Structure factors | 2239005.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]phenol benzene hemisolvate |
|---|---|
| Formula | C17 H15 N2 O |
| Calculated formula | C17 H15 N2 O |
| SMILES | c1ccccc1.Oc1ccccc1Cn1cnc2c1cccc2 |
| Title of publication | 2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]phenol benzene hemisolvate |
| Authors of publication | Rivera, Augusto; Jiménez-Cruz, Leonardo; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o177 |
| a | 8.9351 ± 0.0011 Å |
| b | 9.3268 ± 0.001 Å |
| c | 9.9579 ± 0.0011 Å |
| α | 73.098 ± 0.008° |
| β | 69.124 ± 0.008° |
| γ | 62.148 ± 0.008° |
| Cell volume | 677.75 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239005.cif 2239005.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239005.cif 2239005.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239005.cif 2239005.hkl |
| 104837 | 2014-03-11 | cif/ hkl/ Adding structures of 2239005 via cif-deposit CGI script. |
2239005.cif 2239005.hkl |
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Users of the data should acknowledge the original authors of the
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