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Information card for entry 2231123
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| Coordinates | 2231123.cif |
|---|---|
| Structure factors | 2231123.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1,3-Bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-(propane-1,3- diylidene)dihydroxylamine |
|---|---|
| Chemical name | <i>N</i>-[1,3-bis(4-fluorophenyl)-3-(hydroxyimino)propylidene]hydroxylamine |
| Formula | C15 H12 F2 N2 O2 |
| Calculated formula | C15 H12 F2 N2 O2 |
| SMILES | O/N=C(c1ccc(cc1)F)\CC(=N\O)/c1ccc(cc1)F |
| Title of publication | 1,3-Bis(4-fluorophenyl)-<i>N</i>,<i>N</i>'-(propane-1,3-diylidene)dihydroxylamine |
| Authors of publication | Samshuddin, S.; Butcher, Ray J.; Akkurt, Mehmet; Narayana, B.; Yathirajan, H. S.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1954 - o1955 |
| a | 9.9233 ± 0.0007 Å |
| b | 10.4236 ± 0.0006 Å |
| c | 13.2422 ± 0.0011 Å |
| α | 86.419 ± 0.006° |
| β | 79.205 ± 0.007° |
| γ | 89.932 ± 0.005° |
| Cell volume | 1342.78 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.114 |
| Residual factor for significantly intense reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.2098 |
| Weighted residual factors for all reflections included in the refinement | 0.2357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2231123.cif 2231123.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. |
2231123.cif 2231123.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. |
2231123.cif 2231123.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231123.cif 2231123.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. | 2231123.cif 2231123.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231123.cif 2231123.hkl |
| 27030 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231123 via cif-deposit CGI script. |
2231123.cif |
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Users of the data should acknowledge the original authors of the
structural data.