Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4324391
Preview
Coordinates | 4324391.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H13 N6 O4 Re |
---|---|
Calculated formula | C21 H13 N6 O4 Re |
SMILES | [Re]1(C#[O])(C#[O])(C#[O])([n]2c(cccc2)c2[n]1cccc2)n1nc(nn1)c1ccc(cc1)C=O |
Title of publication | Synthesis, Structural, and Photophysical Investigation of Diimine Triscarbonyl Re(I) Tetrazolato Complexes. |
Authors of publication | Melissa V. Werrett; Daniel Chartrand; Julian D. Gale; Garry S. Hanan; Jonathan G. MacLellan; Massimiliano Massi; Sara Muzzioli; Paolo Raiteri; Brian W. Skelton; Morry Silberstein; Stefano Stagni |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 1229 - 1241 |
a | 8.0117 ± 0.0002 Å |
b | 8.1105 ± 0.0003 Å |
c | 31.1788 ± 0.001 Å |
α | 90° |
β | 94.702 ± 0.002° |
γ | 90° |
Cell volume | 2019.15 ± 0.11 Å3 |
Cell temperature | 220 ± 2 K |
Ambient diffraction temperature | 220 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0972 |
Residual factor for significantly intense reflections | 0.0862 |
Weighted residual factors for significantly intense reflections | 0.1983 |
Weighted residual factors for all reflections included in the refinement | 0.2036 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4324391.html
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.