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Information card for entry 2018280
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| Coordinates | 2018280.cif |
|---|---|
| Structure factors | 2018280.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-chloro-2-nitrobenzoic acid‒phthalazine (1/1) |
|---|---|
| Formula | C15 H10 Cl N3 O4 |
| Calculated formula | C15 H10 Cl N3 O4 |
| Title of publication | Hydrogen-bonded structures of the isomeric compounds of phthalazine with 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 4-chloro-3-nitrobenzoic acid |
| Authors of publication | Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o473 - o478 |
| a | 12.2261 ± 0.0005 Å |
| b | 16.9779 ± 0.0007 Å |
| c | 14.4537 ± 0.0006 Å |
| α | 90° |
| β | 106.896 ± 0.0013° |
| γ | 90° |
| Cell volume | 2870.7 ± 0.2 Å3 |
| Cell temperature | 190 ± 1 K |
| Ambient diffraction temperature | 190 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180851 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018280.cif 2018280.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018280.cif 2018280.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018280.cif 2018280.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. | 2018280.cif 2018280.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018280.cif 2018280.hkl |
| 30881 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018279, 2018280, 2018281 via cif-deposit CGI script. |
2018280.cif |
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