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Information card for entry 2018263
Preview
| Coordinates | 2018263.cif |
|---|---|
| Structure factors | 2018263.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | <i>p</i>-phenetidinium hydrogen phthalate |
|---|---|
| Chemical name | 4-ethoxyanilinium 2-carboxybenzoate |
| Formula | C16 H17 N O5 |
| Calculated formula | C16 H17 N O5 |
| SMILES | O=C(O)c1c(cccc1)C(=O)[O-].O(c1ccc([NH3+])cc1)CC |
| Title of publication | Self-assembled supramolecular sheet- and channel-type frameworks in the <i>p</i>-phenetidinium hydrogen phthalate and cyclohexylaminium hydrogen phthalate hemihydrate salts |
| Authors of publication | Jagan, R.; Sivakumar, K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o373 - o377 |
| a | 3.9983 ± 0.0001 Å |
| b | 9.2595 ± 0.0002 Å |
| c | 19.8227 ± 0.0005 Å |
| α | 89.67 ± 0.001° |
| β | 84.947 ± 0.001° |
| γ | 86.708 ± 0.001° |
| Cell volume | 729.82 ± 0.03 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
2018263.cif 2018263.hkl |
| 180851 | 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 2/01/82. |
2018263.cif 2018263.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. |
2018263.cif 2018263.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018263.cif 2018263.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. | 2018263.cif 2018263.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2018263.cif 2018263.hkl |
| 29370 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018263, 2018264 via cif-deposit CGI script. |
2018263.cif |
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Users of the data should acknowledge the original authors of the
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