Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542918
Preview
| Coordinates | 1542918.cif |
|---|---|
| Structure factors | 1542918.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Catena-bis (mu~2~-1,3-diethyl-2-thiobarbiturato-O,O')-diaqua-strontium |
|---|---|
| Formula | C16 H26 N4 O6 S2 Sr |
| Calculated formula | C16 H26 N4 O6 S2 Sr |
| SMILES | [Sr+2].O=C1N(C(=S)N(C([O-])=C1)CC)CC.S=C1N(C([O-])=CC(=O)N1CC)CC.O.O |
| Title of publication | Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M = Ca2+, Sr2+ |
| Authors of publication | N. Golovnev; M. Molokeev; A. Samoilo; V. Atuchin |
| Journal of publication | Journal of Coordination Chemistry |
| Year of publication | 2016 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 957 - 965 |
| a | 9.529 ± 0.0018 Å |
| b | 14.161 ± 0.003 Å |
| c | 17.094 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2306.7 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1542918.cif 1542918.hkl |
| 178988 | 2016-03-22 | cif/ hkl/ Adding structures of 1542918 via cif-deposit CGI script. |
1542918.cif 1542918.hkl |
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.