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Information card for entry 4335333
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Coordinates | 4335333.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H12 I N3 |
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Calculated formula | C13 H12 I N3 |
SMILES | [I-].n1(c[n+](c2c1cccc2)c1ncccc1)C |
Title of publication | Electrochemiluminescent Ruthenium(II) N-Heterocyclic Carbene Complexes: a Combined Experimental and Theoretical Study |
Authors of publication | Gregory J. Barbante; Paul S. Francis; Conor F. Hogan; Peyman R. Kheradmand; David J. D. Wilson; Peter J. Barnard |
Journal of publication | Inorganic Chemistry |
Year of publication | 2013 |
Journal volume | 52 |
Pages of publication | 7448 - 7459 |
a | 14.7507 ± 0.0003 Å |
b | 12.1244 ± 0.0003 Å |
c | 7.18753 ± 0.00015 Å |
α | 90° |
β | 92.997 ± 0.002° |
γ | 90° |
Cell volume | 1283.68 ± 0.05 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0305 |
Residual factor for significantly intense reflections | 0.0289 |
Weighted residual factors for significantly intense reflections | 0.0744 |
Weighted residual factors for all reflections included in the refinement | 0.0756 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179456 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/53. |
4335333.cif |
101259 | 2014-02-11 | cif/ Adding structures of 4335333 via cif-deposit CGI script. |
4335333.cif |
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Users of the data should acknowledge the original authors of the
structural data.