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Information card for entry 2228890
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| Coordinates | 2228890.cif |
|---|---|
| Structure factors | 2228890.hkl |
| Original IUCr paper | HTML |
| Chemical name | Naphthalene-2,6-dicarboxylic acid‒1-methylpyrrolidin-2-one (1/2) |
|---|---|
| Formula | C22 H26 N2 O6 |
| Calculated formula | C22 H26 N2 O6 |
| SMILES | OC(=O)c1ccc2c(c1)ccc(c2)C(=O)O.O=C1CCCN1C.O=C1CCCN1C |
| Title of publication | Naphthalene-2,6-dicarboxylic acid‒1-methylpyrrolidin-2-one (1/2) |
| Authors of publication | Wu, Bianhua; Peng, Ge; Cheng, Youwei; Li, Xi; Liu, Jiyong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o208 |
| a | 19.7306 ± 0.0011 Å |
| b | 28.7632 ± 0.0019 Å |
| c | 7.1906 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4080.8 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0865 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181209 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/88. |
2228890.cif 2228890.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228890.cif 2228890.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228890.cif 2228890.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. | 2228890.cif 2228890.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228890.cif 2228890.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228890.cif 2228890.hkl |
| 10146 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228890 via cif-deposit CGI script. |
2228890.cif |
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Users of the data should acknowledge the original authors of the
structural data.