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Information card for entry 7016476
Preview
Coordinates | 7016476.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H54 Cl4 N4 O2 Ru |
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Calculated formula | C50 H54 Cl4 N4 O2 Ru |
SMILES | [Ru]123(Oc4c(cc(cc4N1c1cc(Cl)cc(Cl)c1)C(C)(C)C)C(C)(C)C)(Oc1c(N3c3cc(Cl)cc(Cl)c3)cc(cc1C(C)(C)C)C(C)(C)C)[n]1ccccc1c1[n]2cccc1 |
Title of publication | Valence and spin situations in isomeric [(bpy)Ru(Q′)2]n (Q′ = 3,5-di-tert-butyl-N-aryl-1,2-benzoquinonemonoimine). An experimental and DFT analysis |
Authors of publication | Das, Dipanwita; Mondal, Tapan Kumar; Chowdhury, Abhishek Dutta; Weisser, Fritz; Schweinfurth, David; Sarkar, Biprajit; Mobin, Shaikh M.; Urbanos, Francisco A.; Jiménez-Aparicio, Reyes; Lahiri, Goutam Kumar |
Journal of publication | Dalton Transactions |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 33 |
Pages of publication | 8377 |
a | 8.8394 ± 0.0004 Å |
b | 12.3326 ± 0.0005 Å |
c | 23.5067 ± 0.001 Å |
α | 103.28 ± 0.004° |
β | 96.488 ± 0.004° |
γ | 100.985 ± 0.004° |
Cell volume | 2415.13 ± 0.19 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.1622 |
Residual factor for significantly intense reflections | 0.0677 |
Weighted residual factors for significantly intense reflections | 0.0589 |
Weighted residual factors for all reflections included in the refinement | 0.0734 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.776 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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