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Information card for entry 2019105
Preview
| Coordinates | 2019105.cif |
|---|---|
| Structure factors | 2019105.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2-aminoanilinium) fumarate |
|---|---|
| Formula | C16 H20 N4 O4 |
| Calculated formula | C16 H20 N4 O4 |
| SMILES | O=C([O-])/C=C/C(=O)[O-].Nc1c([NH3+])cccc1.Nc1c([NH3+])cccc1 |
| Title of publication | N—H···O, O—H···O hydrogen-bonded supramolecular sheet formation in the bis(2-aminoanilinium) fumarate, 3-methylanilinium hydrogen fumarate and 4-chloroanilinium hydrogen fumarate salts |
| Authors of publication | Sathya, D.; Jagan, R.; Padmavathy, R.; Kumar, R. Mohan; Sivakumar, K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | 904 - 909 |
| a | 10.0424 ± 0.0002 Å |
| b | 42.9871 ± 0.0011 Å |
| c | 7.493 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3234.68 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1281 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019105.cif 2019105.hkl |
| 180860 | 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 2/01/91. |
2019105.cif 2019105.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. |
2019105.cif 2019105.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019105.cif 2019105.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019105.cif 2019105.hkl |
| 88301 | 2013-09-04 | cif/ Adding structures of 2019105, 2019106, 2019107 via cif-deposit CGI script. |
2019105.cif |
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Users of the data should acknowledge the original authors of the
structural data.