Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233691
Preview
| Coordinates | 2233691.cif |
|---|---|
| Structure factors | 2233691.hkl |
| Original IUCr paper | HTML |
| Chemical name | Propane-1,3-diaminium bis(perchlorate)‒18-crown-6 (1/2) |
|---|---|
| Formula | C27 H60 Cl2 N2 O20 |
| Calculated formula | C27 H60 Cl2 N2 O20 |
| SMILES | C1COCCOCCOCCOCCOCCO1.[NH3+]CCC[NH3+].[O-]Cl(=O)(=O)=O.C1COCCOCCOCCOCCOCCO1.[O-]Cl(=O)(=O)=O |
| Title of publication | Propane-1,3-diaminium bis(perchlorate)‒18-crown-6 (1/2) |
| Authors of publication | Zhao, Min-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o327 |
| a | 22.984 ± 0.005 Å |
| b | 9.0055 ± 0.0018 Å |
| c | 21.62 ± 0.004 Å |
| α | 90° |
| β | 113.59 ± 0.03° |
| γ | 90° |
| Cell volume | 4101 ± 1.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.1432 |
| Residual factor for significantly intense reflections | 0.0846 |
| Weighted residual factors for significantly intense reflections | 0.2159 |
| Weighted residual factors for all reflections included in the refinement | 0.2478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181258 (current) | 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 2/23/36. |
2233691.cif 2233691.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. |
2233691.cif 2233691.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233691.cif 2233691.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. | 2233691.cif 2233691.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233691.cif 2233691.hkl |
| 38505 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233691 via cif-deposit CGI script. |
2233691.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.