Information card for entry 4069541

Structure parameters

• Formula: C110 H96 Fe N16 O2 Ru4
• Calculated formula: C110 H96 Fe N16 O2 Ru4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C#C[Ru]1234[n]5ccccc5N(c5ccccc5)[Ru]4(N(c4[n]1cccc4)c1ccccc1)(N(c1[n]2cccc1)c1ccccc1)N(c1[n]3cccc1)c1ccccc1)C#C[Ru]1234[n]5ccccc5N(c5ccccc5)[Ru]2(N(c2[n]1cccc2)c1ccccc1)(N(c1[n]3cccc1)c1ccccc1)N(c1[n]4cccc1)c1ccccc1.C1CCCO1.C1CCCO1
• Title of publication: Dimer of Diruthenium Compound Bridged by 1,1′-Diethynylferrocene: Ferrocene as a Weak Mediator for Electronic Coupling
• Authors of publication: Fan, Yang; Liu, Isiah Po-Chun; Fanwick, Phillip E.; Ren, Tong
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3959
• a: 10.0503 ± 0.0002 Å
• b: 13.2396 ± 0.0002 Å
• c: 20.3788 ± 0.0004 Å
• α: 80.546 ± 0.0009°
• β: 80.8887 ± 0.0009°
• γ: 77.4834 ± 0.0008°
• Cell volume: 2589.94 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.069
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No