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Information card for entry 2018281
Preview
| Coordinates | 2018281.cif |
|---|---|
| Structure factors | 2018281.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-chloro-3-nitrobenzoic acid‒phthalazine (1/1) |
|---|---|
| Formula | C15 H10 Cl N3 O4 |
| Calculated formula | C15 H10 Cl N3 O4 |
| SMILES | Clc1c(N(=O)=O)cc(cc1)C(=O)O.n1ncc2ccccc2c1 |
| 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 | 6.9197 ± 0.0005 Å |
| b | 14.4263 ± 0.0012 Å |
| c | 14.475 ± 0.0009 Å |
| α | 81.704 ± 0.002° |
| β | 79.0781 ± 0.0018° |
| γ | 85.647 ± 0.002° |
| Cell volume | 1402.2 ± 0.18 Å3 |
| Cell temperature | 190 ± 1 K |
| Ambient diffraction temperature | 190 ± 1 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| 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. |
2018281.cif 2018281.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. |
2018281.cif 2018281.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018281.cif 2018281.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. | 2018281.cif 2018281.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018281.cif 2018281.hkl |
| 30881 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018279, 2018280, 2018281 via cif-deposit CGI script. |
2018281.cif |
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Users of the data should acknowledge the original authors of the
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