Information card for entry 4313718

Structure parameters

• Formula: C46 H53 Cl7 N3 Na O8 Ru3
• Calculated formula: C46 H49 Cl7 N3 Na O8 Ru3
• SMILES: c12c3cc(Cl)c[n]1[Ru]145678([c]9([cH]1[cH]4[c]5([cH]6[cH]79)C(C)C)C)[O]1[Na]4([O]2[Ru]25679(O3)([c]3([cH]2[cH]5[c]6([cH]7[cH]93)C(C)C)C)[n]2c3[O]4[Ru]45679([cH]%10[cH]4[c]5([cH]9[cH]7[c]6%10C)C(C)C)([n]4c1c(cc(Cl)c4)[O]8)[O]c3cc(Cl)c2)Cl.O.C(Cl)(Cl)Cl.O
• 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: 19.957 ± 0.005 Å
• b: 16.444 ± 0.004 Å
• c: 32.834 ± 0.004 Å
• α: 90°
• β: 105.586 ± 0.015°
• γ: 90°
• Cell volume: 10379 ± 4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No