Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018159
Preview
| Coordinates | 2018159.cif |
|---|---|
| Structure factors | 2018159.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | isonipecotamide hydrogen 4,5-dichlorophthalate |
|---|---|
| Chemical name | 4-carbamoylpiperidinium 2-carboxy-4,5-dichlorobenzoate |
| Formula | C14 H16 Cl2 N2 O5 |
| Calculated formula | C14 H16 Cl2 N2 O5 |
| SMILES | O=C(N)C1CC[NH2+]CC1.Clc1cc(c(cc1Cl)C(=O)O)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 | 6.6897 ± 0.0004 Å |
| b | 9.7392 ± 0.0005 Å |
| c | 24.1222 ± 0.0013 Å |
| α | 90° |
| β | 92.479 ± 0.004° |
| γ | 90° |
| Cell volume | 1570.15 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.299 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018159.cif 2018159.hkl |
| 180850 | 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. |
2018159.cif 2018159.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. |
2018159.cif 2018159.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018159.cif 2018159.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. | 2018159.cif 2018159.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018159.cif 2018159.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018159.cif 2018159.hkl |
| 23205 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018158, 2018159, 2018160, 2018161 via cif-deposit CGI script. |
2018159.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.