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Information card for entry 4084728
Preview
Coordinates | 4084728.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H35 Br N2 Ru |
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Calculated formula | C33 H35 Br N2 Ru |
SMILES | [Ru]123456(Br)(c7ccccc7N7c8ccccc8N(C=17)Cc1c(C)cc(cc1C)C)[c]1(C)[cH]2[cH]3[c]4([cH]5[cH]61)C(C)C |
Title of publication | Synthesis and Alkyne Insertion Reactions of NHC-Based Cyclometalated Ruthenium(II) Complexes |
Authors of publication | Ma, Chong; Ai, Chunjin; Li, Zhefu; Li, Bin; Song, Haibin; Xu, Shansheng; Wang, Baiquan |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 19 |
Pages of publication | 5164 |
a | 8.486 ± 0.002 Å |
b | 15.749 ± 0.004 Å |
c | 20.874 ± 0.006 Å |
α | 90° |
β | 93.836 ± 0.005° |
γ | 90° |
Cell volume | 2783.5 ± 1.3 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 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 | 0.0785 |
Residual factor for significantly intense reflections | 0.0649 |
Weighted residual factors for significantly intense reflections | 0.1569 |
Weighted residual factors for all reflections included in the refinement | 0.1657 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178736 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47. |
4084728.cif |
126803 | 2014-11-11 | cif/ Adding structures of 4084721, 4084722, 4084723, 4084724, 4084725, 4084726, 4084727, 4084728, 4084729 via cif-deposit CGI script. |
4084728.cif |
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Users of the data should acknowledge the original authors of the
structural data.