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Information card for entry 1512829
Preview
Coordinates | 1512829.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H14 Cl N4 O3 Re |
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Calculated formula | C14 H14 Cl N4 O3 Re |
SMILES | CCCCN1C=CN2C1=[Re](Cl)(C#[O])(C#[O])(C#[O])[n]1c2nccc1 |
Title of publication | Synthesis, structure and luminescent properties of rhenium(I) carbonyl complexes containing pyrimidine-functionalized N-heterocyclic carbenes |
Authors of publication | Gao-Feng Wang; Yuan-Zhong Liu; Xue-Tai Chen; You-Xuan Zheng; Zi-Ling Xue |
Journal of publication | Inorganica Chimica Acta |
Year of publication | 2013 |
Journal volume | 394 |
Pages of publication | 488 - 493 |
a | 6.9142 ± 0.0007 Å |
b | 7.9952 ± 0.0008 Å |
c | 15.4083 ± 0.0015 Å |
α | 89.073 ± 0.001° |
β | 80.338 ± 0.002° |
γ | 89.917 ± 0.001° |
Cell volume | 839.58 ± 0.14 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0186 |
Residual factor for significantly intense reflections | 0.0177 |
Weighted residual factors for significantly intense reflections | 0.0452 |
Weighted residual factors for all reflections included in the refinement | 0.0455 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (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 1. |
1512829.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512829.cif |
90976 | 2013-11-22 | cif/ Adding structures of 1512829 via cif-deposit CGI script. |
1512829.cif |
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Users of the data should acknowledge the original authors of the
structural data.