Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7202450
Preview
| Coordinates | 7202450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2-diammonio-cyclohexane dichloride mono-sulfoxide |
|---|---|
| Chemical name | 1,2-diammonio-cyclohexane dichloride mono-sulfoxide |
| Formula | C10 H28 Cl2 N2 O2 S2 |
| Calculated formula | C10 H28 Cl2 N2 O2 S2 |
| SMILES | C1([NH3+])CCC(CC1)[NH3+].CS(C)=O.[Cl-].CS(C)=O.[Cl-] |
| Title of publication | Remarkable structural similarities between organic co-crystals and a metal–organic coordination network—insights into hydrogen bonded aliphatic ammonium chlorides |
| Authors of publication | Baisch, Ulrich; Rubini, Katia; Braga, Dario |
| Journal of publication | CrystEngComm |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 1939 |
| a | 5.863 ± 0.0006 Å |
| b | 8.2478 ± 0.0009 Å |
| c | 9.5959 ± 0.0009 Å |
| α | 89.659 ± 0.008° |
| β | 76.931 ± 0.008° |
| γ | 75.82 ± 0.009° |
| Cell volume | 437.64 ± 0.08 Å3 |
| Cell temperature | 296 ± 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 | 0.0644 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7202450.cif |
| 180355 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/24. |
7202450.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7202450.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202450.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202450.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7202450.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.