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Information card for entry 2240130
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| Coordinates | 2240130.cif |
|---|---|
| Structure factors | 2240130.hkl |
| Original IUCr paper | HTML |
| Common name | nicotinium 3,5-dinitrosalicylate |
|---|---|
| Chemical name | (1<i>R</i>,2<i>S</i>)-1-Methyl-2-(pyridin-3-yl)pyrrolidin-1-ium 2-carboxy-4,6-dinitrophenolate |
| Formula | C17 H18 N4 O7 |
| Calculated formula | C17 H18 N4 O7 |
| Title of publication | Crystal structures and hydrogen bonding in the proton-transfer salts of nicotine with 3,5-dinitrosalicylic acid and 5-sulfosalicylic acid |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 430 - 434 |
| a | 6.8096 ± 0.0005 Å |
| b | 17.6403 ± 0.0015 Å |
| c | 29.3604 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3526.9 ± 0.5 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1139 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240130.cif 2240130.hkl |
| 181321 | 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 2/24/01. |
2240130.cif 2240130.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. |
2240130.cif 2240130.hkl |
| 125965 | 2014-10-30 | cif/ hkl/ Adding structures of 2240130, 2240131 via cif-deposit CGI script. |
2240130.cif 2240130.hkl |
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Users of the data should acknowledge the original authors of the
structural data.