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Information card for entry 2235866
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| Coordinates | 2235866.cif |
|---|---|
| Structure factors | 2235866.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-Bromophthalazine hemihydrate |
|---|---|
| Formula | C8 H6 Br N2 O0.5 |
| Calculated formula | C8 H6 Br N2 O0.5 |
| SMILES | Brc1c2cnncc2ccc1.O |
| Title of publication | 5-Bromophthalazine hemihydrate |
| Authors of publication | Cai, Mingjian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2421 |
| a | 13.5 ± 0.0018 Å |
| b | 29.964 ± 0.005 Å |
| c | 7.5565 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3056.7 ± 0.7 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0298 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 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. |
2235866.cif 2235866.hkl |
| 181280 | 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 2/23/58. |
2235866.cif 2235866.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2235866.cif 2235866.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235866.cif 2235866.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. | 2235866.cif 2235866.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235866.cif 2235866.hkl |
| 65941 | 2012-09-06 | cif/ Adding structures of 2235866 via cif-deposit CGI script. |
2235866.cif |
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Users of the data should acknowledge the original authors of the
structural data.