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Information card for entry 2227609
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| Coordinates | 2227609.cif |
|---|---|
| Structure factors | 2227609.hkl |
| Original IUCr paper | HTML |
| Common name | 1H-imidazole |
|---|---|
| Chemical name | 1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1<i>H</i>-imidazole hemihydrate |
| Formula | C19 H21 N2 O0.5 |
| Calculated formula | C19 H21 N2 O0.5 |
| SMILES | Cc1cc(C)cc(c1)n1c(C)c(nc1c1ccccc1)C.O |
| Title of publication | 1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1<i>H</i>-imidazole hemihydrate |
| Authors of publication | Gayathri, P.; Thiruvalluvar, A.; Srinivasan, N.; Jayabharathi, J.; Butcher, R. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2776 |
| a | 16.7611 ± 0.0002 Å |
| b | 11.5467 ± 0.0002 Å |
| c | 16.6563 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3223.58 ± 0.08 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76. |
2227609.cif 2227609.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227609.cif 2227609.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227609.cif 2227609.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. | 2227609.cif 2227609.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227609.cif 2227609.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227609.cif 2227609.hkl |
| 4646 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227609 via cif-deposit CGI script. |
2227609.cif |
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Users of the data should acknowledge the original authors of the
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