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Information card for entry 2236013
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| Coordinates | 2236013.cif |
|---|---|
| Structure factors | 2236013.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(adamantan-1-aminium) hydrogen phosphate fumaric acid sesquisolvate |
|---|---|
| Formula | C52 H86 N4 O20 P2 |
| Calculated formula | C52 H86 N4 O20 P2 |
| SMILES | C(=O)(/C=C/C(=O)O)O.C(=O)(O)/C=C/C(=O)O.OP(=O)([O-])[O-].C12(CC3CC(C1)CC(C3)C2)[NH3+].C12(CC3CC(C1)CC(C3)C2)[NH3+].C(=O)(/C=C/C(=O)O)O.OP(=O)([O-])[O-].C12(CC3CC(C1)CC(C3)C2)[NH3+].C12(CC3CC(C1)CC(C3)C2)[NH3+] |
| Title of publication | Bis(adamantan-1-aminium) hydrogen phosphate fumaric acid sesquisolvate |
| Authors of publication | Mrad, Mohamed Lahbib; Zeller, Matthias; Hernandez, Kristen J.; Rzaigui, Mohamed; Ben Nasr, Cherif |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2531 - o2532 |
| a | 12.7555 ± 0.0016 Å |
| b | 11.185 ± 0.0014 Å |
| c | 20.251 ± 0.002 Å |
| α | 90° |
| β | 105.795 ± 0.002° |
| γ | 90° |
| Cell volume | 2780.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2236013.cif 2236013.hkl |
| 181282 | 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 2/23/60. |
2236013.cif 2236013.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. |
2236013.cif 2236013.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236013.cif 2236013.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. | 2236013.cif 2236013.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236013.cif 2236013.hkl |
| 66101 | 2012-09-06 | cif/ Adding structures of 2236013 via cif-deposit CGI script. |
2236013.cif |
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Users of the data should acknowledge the original authors of the
structural data.