Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501604
Preview
| Coordinates | 1501604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H24 Cl2 N10 O3 |
|---|---|
| Calculated formula | C10 H24 Cl2 N10 O3 |
| SMILES | C(N=C(N)Nc1cccc(NC(=NC(=[NH2+])N)N)c1)(=[NH2+])N.[Cl-].[Cl-].O.O.O |
| Title of publication | Hydrogen-Bonded networks in crystals built from bis(biguanides) and their salts |
| Authors of publication | Olivier Lebel; Thierry Maris; James D. Wuest |
| Journal of publication | Can J. Chem |
| Year of publication | 2006 |
| Journal volume | 84 |
| Pages of publication | 1426 - 1433 |
| a | 9.3537 ± 0.0003 Å |
| b | 9.6015 ± 0.0003 Å |
| c | 11.4402 ± 0.0004 Å |
| α | 82.983 ± 0.002° |
| β | 71.193 ± 0.002° |
| γ | 73.759 ± 0.002° |
| Cell volume | 933.19 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0745 |
| Weighted residual factors for significantly intense reflections | 0.2142 |
| Weighted residual factors for all reflections included in the refinement | 0.2351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501604.cif |
| 176729 | 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 1. |
1501604.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501604.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501604.cif |
| 26830 | 2011-09-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501603, 1501604, 1501605, 1501606 via cif-deposit CGI script. |
1501604.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.