Information card for entry 4335648

Structure parameters

• Formula: C38 H62 Li4 N6 Ru2
• Calculated formula: C38 H62 Li4 N6 Ru2
• SMILES: [Ru]123456789[cH]%10[cH]4[cH]1[c]2([Li]12[N](CC[N]1(CC[N]2(C)C)C)(C)C)([cH]3%10)[Li]1[c]26([Li]3[c]46([cH]%10[Ru]%11%12%13%14%15%164([cH]([cH]%10%12)[cH]6%11)[cH]4[cH]%16[cH]%15[cH]%14[c]13%134)[Li]13[N](CC[N]1(CC[N]3(C)C)C)(C)C)[cH]5[cH]9[cH]8[cH]72
• Title of publication: Structure and Reactivity of Distanna[2]metallocenophanes of Ruthenium and Osmium
• Authors of publication: Holger Braunschweig; Florian Hupp; Thomas Kramer; Julian Mager
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9060 - 9065
• a: 8.5778 ± 0.0005 Å
• b: 17.2387 ± 0.0009 Å
• c: 14.0546 ± 0.0008 Å
• α: 90°
• β: 100.259 ± 0.002°
• γ: 90°
• Cell volume: 2045 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0205
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No