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Information card for entry 2240309
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| Coordinates | 2240309.cif |
|---|---|
| Structure factors | 2240309.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Isoquinolinium 4-chloro-2-nitrobenzoate |
|---|---|
| Formula | C16 H11 Cl N2 O4 |
| Calculated formula | C16 H11 Cl N2 O4 |
| SMILES | Clc1cc(N(=O)=O)c(cc1)C(=O)[O-].[nH+]1ccc2ccccc2c1 |
| Title of publication | Crystal structures of isoquinoline‒3-chloro-2-nitrobenzoic acid (1/1) and isoquinolinium 4-chloro-2-nitrobenzoate |
| Authors of publication | Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 31 - 34 |
| a | 7.5916 ± 0.0003 Å |
| b | 7.7607 ± 0.0003 Å |
| c | 13.0456 ± 0.0004 Å |
| α | 74.836 ± 0.0011° |
| β | 80.1736 ± 0.001° |
| γ | 80.3642 ± 0.0013° |
| Cell volume | 724.84 ± 0.05 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| 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 |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240309.cif 2240309.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240309.cif 2240309.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240309.cif 2240309.hkl |
| 128740 | 2014-12-14 | cif/ hkl/ Adding structures of 2240308, 2240309 via cif-deposit CGI script. |
2240309.cif 2240309.hkl |
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Users of the data should acknowledge the original authors of the
structural data.