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Information card for entry 2018160
Preview
| Coordinates | 2018160.cif |
|---|---|
| Structure factors | 2018160.hkl |
| Original IUCr paper | HTML |
| Common name | isonipecotamide hydrogen 5-nitroisophthalate |
|---|---|
| Chemical name | 4-carbamoylpiperidinium 3-carboxy-5-nitrobenzoate |
| Formula | C14 H17 N3 O7 |
| Calculated formula | C14 H17 N3 O7 |
| SMILES | O=C(N)C1CC[NH2+]CC1.O=C([O-])c1cc(cc(N(=O)=O)c1)C(=O)O |
| Title of publication | Proton-transfer compounds of isonipecotamide with the aromatic dicarboxylic acids 4-nitrophthalic, 4,5-dichlorophthalic, 5-nitroisophthalic and terephthalic acid |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o259 - o264 |
| a | 9.4117 ± 0.0004 Å |
| b | 14.3552 ± 0.0005 Å |
| c | 11.449 ± 0.0005 Å |
| α | 90° |
| β | 103.787 ± 0.004° |
| γ | 90° |
| Cell volume | 1502.27 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (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 2/01/81. |
2018160.cif 2018160.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018160.cif 2018160.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018160.cif 2018160.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. | 2018160.cif 2018160.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018160.cif 2018160.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018160.cif 2018160.hkl |
| 23205 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018158, 2018159, 2018160, 2018161 via cif-deposit CGI script. |
2018160.cif |
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Users of the data should acknowledge the original authors of the
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