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Information card for entry 2235417
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| Coordinates | 2235417.cif |
|---|---|
| Structure factors | 2235417.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[4-(1<i>H</i>-imidazol-1-yl)phenyl]ethanone monohydrate |
|---|---|
| Formula | C11 H12 N2 O2 |
| Calculated formula | C11 H12 N2 O2 |
| SMILES | CC(=O)c1ccc(cc1)n1cncc1.O |
| Title of publication | 1-[4-(1<i>H</i>-imidazol-1-yl)phenyl]ethanone monohydrate |
| Authors of publication | Ibrahim, Halliru; Bala, Muhammad D.; Omondi, Bernard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2305 |
| a | 6.7599 ± 0.0006 Å |
| b | 8.0885 ± 0.0008 Å |
| c | 9.7168 ± 0.0009 Å |
| α | 90.35 ± 0.003° |
| β | 106.731 ± 0.003° |
| γ | 99.486 ± 0.003° |
| Cell volume | 501.03 ± 0.08 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (current) | 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 2/23/54. |
2235417.cif 2235417.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. |
2235417.cif 2235417.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235417.cif 2235417.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235417.cif 2235417.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235417.cif 2235417.hkl |
| 63883 | 2012-08-10 | cif/ Adding structures of 2235417 via cif-deposit CGI script. |
2235417.cif |
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Users of the data should acknowledge the original authors of the
structural data.