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Information card for entry 2017891
Preview
| Coordinates | 2017891.cif |
|---|---|
| Structure factors | 2017891.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | guanidinium hydrogen isophthalate monohydrate |
|---|---|
| Chemical name | guanidinium 3-carboxybenzoate monohydrate |
| Formula | C9 H13 N3 O5 |
| Calculated formula | C9 H13 N3 O5 |
| SMILES | O=C(O)c1cc(ccc1)C(=O)[O-].[NH2+]=C(N)N.O |
| Title of publication | Three-dimensional hydrogen-bonded structures in the guanidinium salts of the monocyclic dicarboxylic acids <i>rac</i>-<i>trans</i>-cyclohexane-1,2-dicarboxylic acid (2:1, anhydrous), isophthalic acid (1:1, monohydrate) and terephthalic acid (2:1, trihydrate) |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o575 - o580 |
| a | 20.97 ± 0.003 Å |
| b | 5.1421 ± 0.0006 Å |
| c | 22.241 ± 0.002 Å |
| α | 90° |
| β | 107.577 ± 0.014° |
| γ | 90° |
| Cell volume | 2286.3 ± 0.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
2017891.cif 2017891.hkl |
| 180847 | 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 2/01/78. |
2017891.cif 2017891.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. |
2017891.cif 2017891.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017891.cif 2017891.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. | 2017891.cif 2017891.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017891.cif 2017891.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017891.cif 2017891.hkl |
| 5760 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017886, 2017887, 2017888, 2017889, 2017890, 2017891, 2017892, 2017893, 2017894, 2017895 via cif-deposit CGI script. |
2017891.cif |
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