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Information card for entry 8102315
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| Coordinates | 8102315.cif |
|---|---|
| External links | ChemSpider |
| Formula | C6 H14 N2 O9 S |
|---|---|
| Calculated formula | C6 H14 N2 O9 S |
| SMILES | S(=O)(=O)([O-])[O-].c1(O)c([NH3+])c(O)c([NH3+])c(O)c1.O.O |
| Title of publication | Crystal structure of 2,4,6-trihydroxy-1,3-benzenediaminium sulfate dihydrate, [C6H10N2O3][SO4] · 2H2O |
| Authors of publication | Anton Zaschka; Daphne Taylor; Gregory Choppin; Christian Neis; Kaspar Hegetschweiler |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 4 |
| Pages of publication | 371 |
| a | 9.7758 ± 0.0006 Å |
| b | 6.6101 ± 0.0004 Å |
| c | 16.9378 ± 0.0009 Å |
| α | 90° |
| β | 96.121 ± 0.003° |
| γ | 90° |
| Cell volume | 1088.26 ± 0.11 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211175 (current) | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8102315.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102315.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102315.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102315.cif |
| 13054 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102315 via cif-deposit CGI script. |
8102315.cif |
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Users of the data should acknowledge the original authors of the
structural data.