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Information card for entry 2235892
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| Coordinates | 2235892.cif |
|---|---|
| Structure factors | 2235892.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>-Butyl-4-butylimino-2-methylpentan-2-aminium (<i>E</i>)-quercetinate |
|---|---|
| Chemical name | <i>N</i>-Butyl-4-butylimino-2-methylpentan-2-aminium 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4<i>H</i>-1-benzopyran-7-olate |
| Formula | C29 H40 N2 O7 |
| Calculated formula | C29 H40 N2 O7 |
| SMILES | o1c(c2cc(O)c(cc2)O)c(O)c(=O)c2c1cc([O-])cc2O.[NH2+](C(CC(=N\CCCC)\C)(C)C)CCCC |
| Title of publication | <i>N</i>-Butyl-4-butylimino-2-methylpentan-2-aminium (<i>E</i>)-quercetinate |
| Authors of publication | Grosu, Ioana-Georgeta; Borodi, Gheorghe; Pop, Mihaela Maria |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2450 |
| a | 11.4017 ± 0.0007 Å |
| b | 13.173 ± 0.0005 Å |
| c | 19.1961 ± 0.0009 Å |
| α | 90° |
| β | 104.438 ± 0.006° |
| γ | 90° |
| Cell volume | 2792.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0843 |
| Residual factor for significantly intense reflections | 0.0646 |
| Weighted residual factors for significantly intense reflections | 0.2178 |
| Weighted residual factors for all reflections included in the refinement | 0.2328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.566 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (current) | 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. |
2235892.cif 2235892.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235892.cif 2235892.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235892.cif 2235892.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. | 2235892.cif 2235892.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235892.cif 2235892.hkl |
| 65968 | 2012-09-06 | cif/ Adding structures of 2235892 via cif-deposit CGI script. |
2235892.cif |
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Users of the data should acknowledge the original authors of the
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