Information card for entry 4078062

Structure parameters

• Formula: C31 H40 N4 O2 Ru
• Calculated formula: C31 H40 N4 O2 Ru
• SMILES: [Ru]123456(Oc7cc(C(n8nc(cc8)C(C)(C)C)n8nc(cc8)C(C)(C)C)ccc7O1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C
• Title of publication: Mononuclear (O,O′ orN,N′) and Heterodinuclear (O,O′ andN,N′) Transition-Metal Complexes ofortho-Quinoid Bis(pyrazol-1-yl)methane Ligands
• Authors of publication: Blasberg, Florian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3213
• a: 19.6707 ± 0.0019 Å
• b: 12.5604 ± 0.0015 Å
• c: 11.856 ± 0.003 Å
• α: 90°
• β: 94.787 ± 0.013°
• γ: 90°
• Cell volume: 2919.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.201
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.747
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No