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Information card for entry 2232624
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| Coordinates | 2232624.cif |
|---|---|
| Structure factors | 2232624.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,4-Dibromo-6-[(quinolin-8-ylamino)methylidene]cyclohexa-2,4-dien-1-one monohydrate |
|---|---|
| Formula | C16 H12 Br2 N2 O2 |
| Calculated formula | C16 H12 Br2 N2 O2 |
| SMILES | BrC1=CC(=CNc2cccc3c2nccc3)C(=O)C(=C1)Br.O |
| Title of publication | 2,4-Dibromo-6-[(quinolin-8-ylamino)methylidene]cyclohexa-2,4-dien-1-one monohydrate |
| Authors of publication | Kawamoto, Keisuke; Shibahara, Takashi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3380 |
| a | 7.0027 ± 0.0008 Å |
| b | 8.2782 ± 0.0011 Å |
| c | 12.9164 ± 0.0019 Å |
| α | 94.953 ± 0.009° |
| β | 102.01 ± 0.005° |
| γ | 94.551 ± 0.006° |
| Cell volume | 725.99 ± 0.17 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2232624.cif 2232624.hkl |
| 181248 | 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 2/23/26. |
2232624.cif 2232624.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. |
2232624.cif 2232624.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232624.cif 2232624.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. | 2232624.cif 2232624.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232624.cif 2232624.hkl |
| 31497 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232624 via cif-deposit CGI script. |
2232624.cif |
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Users of the data should acknowledge the original authors of the
structural data.