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Information card for entry 2235450
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| Coordinates | 2235450.cif |
|---|---|
| Structure factors | 2235450.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(3-azoniapentane-1,5-diaminium) cyclohexaphosphate dihydrate |
|---|---|
| Formula | C8 H36 N6 O20 P6 |
| Calculated formula | C8 H36 N6 O20 P6 |
| SMILES | [NH3+]CC[NH2+]CC[NH3+].O=P1([O-])OP(=O)(OP(=O)(OP(=O)([O-])OP(=O)(OP(=O)(O1)[O-])[O-])[O-])[O-].O.C(C[NH2+]CC[NH3+])[NH3+].O |
| Title of publication | Bis(3-azoniapentane-1,5-diaminium) cyclohexaphosphate dihydrate: a monoclinic polymorph |
| Authors of publication | Khedhiri, Lamia; Akriche, Samah; Al-Deyab, Salem S.; Rzaigui, Mohamed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2038 - o2039 |
| a | 10.033 ± 0.004 Å |
| b | 16.597 ± 0.002 Å |
| c | 8.007 ± 0.003 Å |
| α | 90° |
| β | 105.07 ± 0.02° |
| γ | 90° |
| Cell volume | 1287.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.56087 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (current) | 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 2/23/54. |
2235450.cif 2235450.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. |
2235450.cif 2235450.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235450.cif 2235450.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. | 2235450.cif 2235450.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235450.cif 2235450.hkl |
| 63919 | 2012-08-10 | cif/ Adding structures of 2235450 via cif-deposit CGI script. |
2235450.cif |
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Users of the data should acknowledge the original authors of the
structural data.