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Information card for entry 2020319
Preview
| Coordinates | 2020319.cif |
|---|---|
| Structure factors | 2020319.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Bis(1,3,5-triazaniumyl-1,3,5-trideoxy-<i>cis</i>-inositolate-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')germanium(IV) tetrachloride hexahydrate |
|---|---|
| Chemical name | Bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']germanium(IV) tetrachloride hexahydrate |
| Formula | C12 H42 Cl4 Ge N6 O12 |
| Calculated formula | C12 H42 Cl4 Ge N6 O12 |
| SMILES | C12C(C3C(C(C1[NH3+])O[Ge]14(O2)(OC2C(C(C(C(C2[NH3+])O4)[NH3+])O1)[NH3+])O3)[NH3+])[NH3+].[Cl-].[Cl-].O.O.O.O.O.O.[Cl-].[Cl-] |
| Title of publication | Hydrogen-bonding patterns in bis[2,4,6-triazaniumylcyclohexane-1,3,5-tris(olate)-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']germanium(IV) tetrachloride hexahydrate |
| Authors of publication | Neis, Christian; Morgenstern, Bernd; Hegetschweiler, Kaspar |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 28 - 34 |
| a | 8.5247 ± 0.0005 Å |
| b | 10.9152 ± 0.0006 Å |
| c | 15.1592 ± 0.0008 Å |
| α | 82.98 ± 0.002° |
| β | 79.248 ± 0.002° |
| γ | 70.022 ± 0.002° |
| Cell volume | 1299.78 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0187 |
| Residual factor for significantly intense reflections | 0.0181 |
| Weighted residual factors for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.0483 |
| 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 |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020319.cif 2020319.hkl |
| 181873 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020319.cif 2020319.hkl |
| 176619 | 2016-02-17 | cif/ Updating files of 2020319 Original log message: Adding full bibliography for 2020319.cif. |
2020319.cif 2020319.hkl |
| 176568 | 2016-02-17 | cif/ Updating files of 2020319 Original log message: Adding full bibliography for 2020319.cif. |
2020319.cif 2020319.hkl |
| 171582 | 2015-12-18 | cif/ hkl/ Adding structures of 2020319 via cif-deposit CGI script. |
2020319.cif 2020319.hkl |
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Users of the data should acknowledge the original authors of the
structural data.