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Information card for entry 2227302
Preview
| Coordinates | 2227302.cif |
|---|---|
| Structure factors | 2227302.hkl |
| Original IUCr paper | HTML |
| Chemical name | Nicotinaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone monohydrate |
|---|---|
| Formula | C17 H12 F6 N4 O |
| Calculated formula | C17 H11.516 F6 N4 O |
| SMILES | FC(c1cc(N/N=C/c2cccnc2)c2c(n1)c(ccc2)C(F)(F)F)(F)F.O |
| Title of publication | Nicotinaldehyde [2,8-bis(trifluoromethyl)quinolin-4-yl]hydrazone monohydrate |
| Authors of publication | Devarajegowda, H. C.; Vepuri, Suresh Babu; VinduVahini, M.; Kavitha, H. D.; Arunkashi, H. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2237 - o2238 |
| a | 21.103 ± 0.004 Å |
| b | 15.12 ± 0.003 Å |
| c | 12.537 ± 0.003 Å |
| α | 90° |
| β | 118.633 ± 0.003° |
| γ | 90° |
| Cell volume | 3511.1 ± 1.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0919 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.1691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181194 (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 2/22/73. |
2227302.cif 2227302.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. |
2227302.cif 2227302.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227302.cif 2227302.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. | 2227302.cif 2227302.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227302.cif 2227302.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227302.cif 2227302.hkl |
| 4339 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227302 via cif-deposit CGI script. |
2227302.cif |
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Users of the data should acknowledge the original authors of the
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