Information card for entry 7029978

Structure parameters

• Formula: C34 H30 Cl2 N6 O4 Ru2
• Calculated formula: C34 H30 Cl2 N6 O4 Ru2
• SMILES: c1cccc2c3[n]4c(c5cccc[n]5[Ru]54([n]12)([O]=C(C=C(O5)C)C)Cl)c1c2cccc[n]2[Ru]24([n]1c3c1cccc[n]21)([O]=C(C=C(O4)C)C)Cl
• Title of publication: Strong metal-metal coupling in mixed-valent intermediates [Cl(L)Ru(μ-tppz)Ru(L)Cl]+, L = β-diketonato ligands, tppz = 2,3,5,6-tetrakis(2-pyridyl)pyrazine.
• Authors of publication: Kundu, Tanaya; Schweinfurth, David; Sarkar, Biprajit; Mondal, Tapan Kumar; Fiedler, Jan; Mobin, Shaikh M.; Puranik, Vedavati G.; Kaim, Wolfgang; Lahiri, Goutam Kumar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 43
• Pages of publication: 13429 - 13440
• a: 12.2324 ± 0.0003 Å
• b: 8.4934 ± 0.0002 Å
• c: 15.8447 ± 0.0005 Å
• α: 90°
• β: 94.136 ± 0.003°
• γ: 90°
• Cell volume: 1641.89 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No