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Information card for entry 2237067
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| Coordinates | 2237067.cif |
|---|---|
| Structure factors | 2237067.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Bis(adeninium) bis(hydrogensulfate) sulfate |
|---|---|
| Formula | C10 H16 N10 O12 S3 |
| Calculated formula | C10 H16 N10 O12 S3 |
| SMILES | [nH]1cnc2[nH+]c[nH+]c2c1N.[nH]1cnc2[nH+]c[nH+]c2c1N.S(=O)(=O)(O)[O-].S(=O)(=O)([O-])O.S(=O)(=O)([O-])[O-] |
| Title of publication | Bis(adeninium) bis(hydrogensulfate) sulfate |
| Authors of publication | Guenifa, Fatiha; Bendjeddou, Lamia; Cherouana, Aouatef; Dahaoui, Slimane; Lecomte, Claude |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3266 - o3267 |
| a | 26.37 ± 0.005 Å |
| b | 8.97 ± 0.002 Å |
| c | 20.35 ± 0.004 Å |
| α | 90° |
| β | 126.184 ± 0.01° |
| γ | 90° |
| Cell volume | 3885.2 ± 1.5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
2237067.cif 2237067.hkl |
| 181292 | 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 2/23/70. |
2237067.cif 2237067.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. |
2237067.cif 2237067.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237067.cif 2237067.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. | 2237067.cif 2237067.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237067.cif 2237067.hkl |
| 71346 | 2013-01-18 | cif/ Adding structures of 2237067 via cif-deposit CGI script. |
2237067.cif |
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Users of the data should acknowledge the original authors of the
structural data.