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Information card for entry 2231144
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| Coordinates | 2231144.cif |
|---|---|
| Structure factors | 2231144.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1H-imidazole |
|---|---|
| Chemical name | 2-(4-Fluorophenyl)-1-phenyl-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline monohydrate |
| Formula | C25 H17 F N4 O |
| Calculated formula | C25 H17 F N4 O |
| SMILES | Fc1ccc(c2n(c3c(n2)c2c(nccc2)c2ncccc32)c2ccccc2)cc1.O |
| Title of publication | 2-(4-Fluorophenyl)-1-phenyl-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline monohydrate |
| Authors of publication | Rosepriya, S.; Venkatesh Perumal, M.; Thiruvalluvar, A.; Jayabharathi, J.; Butcher, R. J.; Jasinski, J. P.; Golen, J. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1965 |
| a | 9.0103 ± 0.001 Å |
| b | 10.0946 ± 0.0009 Å |
| c | 11.3994 ± 0.0009 Å |
| α | 86.987 ± 0.007° |
| β | 75.95 ± 0.008° |
| γ | 82.396 ± 0.008° |
| Cell volume | 996.75 ± 0.17 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231144.cif 2231144.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231144.cif 2231144.hkl |
| 181233 | 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 2/23/11. |
2231144.cif 2231144.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. |
2231144.cif 2231144.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231144.cif 2231144.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. | 2231144.cif 2231144.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231144.cif 2231144.hkl |
| 27052 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231144 via cif-deposit CGI script. |
2231144.cif |
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Users of the data should acknowledge the original authors of the
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