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Information card for entry 2231376
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| Coordinates | 2231376.cif |
|---|---|
| Structure factors | 2231376.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Heptane-1,7-diaminium sulfate monohydrate |
|---|---|
| Formula | C7 H22 N2 O5 S |
| Calculated formula | C7 H22 N2 O5 S |
| SMILES | C(CCCCCC[NH3+])[NH3+].O.[O-]S(=O)(=O)[O-] |
| Title of publication | Heptane-1,7-diaminium sulfate monohydrate |
| Authors of publication | Arderne, Charmaine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2183 |
| a | 5.7527 ± 0.0001 Å |
| b | 22.3459 ± 0.0004 Å |
| c | 10.0908 ± 0.0002 Å |
| α | 90° |
| β | 95.18 ± 0.001° |
| γ | 90° |
| Cell volume | 1291.87 ± 0.04 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231376.cif 2231376.hkl |
| 181235 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/13. |
2231376.cif 2231376.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231376.cif 2231376.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231376.cif 2231376.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. | 2231376.cif 2231376.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231376.cif 2231376.hkl |
| 27294 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231376 via cif-deposit CGI script. |
2231376.cif |
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Users of the data should acknowledge the original authors of the
structural data.