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Information card for entry 2018315
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| Coordinates | 2018315.cif |
|---|---|
| Structure factors | 2018315.hkl |
| Original IUCr paper | HTML |
| Common name | chloranilic acid‒pyrrolidin-2-one (1/2) |
|---|---|
| Chemical name | 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione‒pyrrolidin-2-one (1/2) |
| Formula | C14 H16 Cl2 N2 O6 |
| Calculated formula | C14 H16 Cl2 N2 O6 |
| SMILES | OC1=C(Cl)C(=O)C(=C(C1=O)Cl)O.O=C1CCCN1.O=C1CCCN1 |
| Title of publication | Hydrogen-bonded structures of the 1:1 and 1:2 compounds of chloranilic acid with pyrrolidin-2-one and piperidin-2-one |
| Authors of publication | Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o500 - o504 |
| a | 4.9665 ± 0.0003 Å |
| b | 7.4767 ± 0.0004 Å |
| c | 11.8445 ± 0.0006 Å |
| α | 106.79 ± 0.0019° |
| β | 90.299 ± 0.002° |
| γ | 108.734 ± 0.002° |
| Cell volume | 396.43 ± 0.04 Å3 |
| Cell temperature | 180 ± 1 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (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 2/01/83. |
2018315.cif 2018315.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. |
2018315.cif 2018315.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018315.cif 2018315.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. | 2018315.cif 2018315.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018315.cif 2018315.hkl |
| 31526 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018314, 2018315, 2018316, 2018317 via cif-deposit CGI script. |
2018315.cif |
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Users of the data should acknowledge the original authors of the
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