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Information card for entry 2018674
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| Coordinates | 2018674.cif |
|---|---|
| Structure factors | 2018674.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Benzamidinidium 2,6-dimethoxybenzoate |
|---|---|
| Formula | C16 H18 N2 O4 |
| Calculated formula | C16 H18 N2 O4 |
| SMILES | [NH2+]=C(N)c1ccccc1.O=C([O-])c1c(OC)cccc1OC |
| Title of publication | Supramolecular association in proton-transfer adducts containing benzamidinium cations. II. Concomitant polymorphs of the molecular salt of 2,6-dimethoxybenzoic acid with benzamidine |
| Authors of publication | Irrera, Simona; Ortaggi, Giancarlo; Portalone, Gustavo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o447 - o451 |
| a | 14.7103 ± 0.0002 Å |
| b | 11.7174 ± 0.0001 Å |
| c | 19.7281 ± 0.0003 Å |
| α | 90° |
| β | 109.145 ± 0.002° |
| γ | 90° |
| Cell volume | 3212.39 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0714 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.71069 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. |
2018674.cif 2018674.hkl |
| 180855 | 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 2/01/86. |
2018674.cif 2018674.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. |
2018674.cif 2018674.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018674.cif 2018674.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. | 2018674.cif 2018674.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018674.cif 2018674.hkl |
| 70275 | 2012-12-21 | cif/ Adding structures of 2018674, 2018675 via cif-deposit CGI script. |
2018674.cif |
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Users of the data should acknowledge the original authors of the
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