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Information card for entry 4313716
Preview
Coordinates | 4313716.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H48 Cl3 N3 O6 Ru3 |
---|---|
Calculated formula | C45 H48 Cl3 N3 O6 Ru3 |
SMILES | [Ru]1234567(Oc8[n]([Ru]9%10%11%12%13%14(Oc%15[n]([Ru]%16%17%18%19%20%21(Oc%22[n]2cc(Cl)cc%22O%16)[c]2([cH]%17[cH]%18[c]%19([cH]%20[cH]%212)C(C)C)C)cc(Cl)cc%15O9)[c]2([cH]%10[cH]%11[c]%12([cH]%13[cH]%142)C(C)C)C)cc(Cl)cc8O1)[c]1([cH]7[cH]6[c]5([cH]4[cH]31)C(C)C)C |
Title of publication | Electronic Effects in 12-Metallacrown-3 Complexes. A Theoretical and Experimental Study |
Authors of publication | Marie-Line Lehaire; Axel Schulz; Rosario Scopelliti; Kay Severin |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 3576 - 3581 |
a | 10.21 ± 0.005 Å |
b | 12.254 ± 0.003 Å |
c | 18.749 ± 0.01 Å |
α | 88.36 ± 0.03° |
β | 75.9 ± 0.05° |
γ | 84.55 ± 0.03° |
Cell volume | 2264.8 ± 1.8 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 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 | 0.138 |
Residual factor for significantly intense reflections | 0.0892 |
Weighted residual factors for significantly intense reflections | 0.2269 |
Weighted residual factors for all reflections included in the refinement | 0.2668 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
Diffraction radiation wavelength | 0.7107 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/4313716.html
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Users of the data should acknowledge the original authors of the
structural data.