Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102534
Preview
| Coordinates | 8102534.cif |
|---|
| Chemical name | (E)-ethyl 3-(dichloro(2-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)methyl)phenoxy)stannyl)propanoate C~23~H~25~Cl~2~N~3O~4~Sn~1 |
|---|---|
| Formula | C23 H25 Cl2 N3 O4 Sn |
| Calculated formula | C23 H25 Cl2 N3 O4 Sn |
| SMILES | [Sn]12(Cl)(Cl)([O]=C3C([N]2=Cc2ccccc2O1)=C(N(N3c1ccccc1)C)C)CCC(=O)OCC |
| Title of publication | Crystal structure of (E)-ethyl 3-(dichloro(2-((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)methyl)phenoxy)stannyl)propanoate, SnCl2(C5H9O2)(C18H16N3O2) |
| Authors of publication | Hao Hu; Shoukai Kang; Shaosong Qian |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 621 |
| a | 10.371 ± 0.003 Å |
| b | 10.721 ± 0.003 Å |
| c | 12.615 ± 0.004 Å |
| α | 109.698 ± 0.004° |
| β | 97.556 ± 0.005° |
| γ | 109.116 ± 0.004° |
| Cell volume | 1200.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0713 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 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 8. |
8102534.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102534.cif |
| 13273 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102534 via cif-deposit CGI script. |
8102534.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.