Information card for entry 4328585

Structure parameters

• Formula: C72 H74 Fe2 N8 Ru2
• Calculated formula: C72 H74 Fe2 N8 Ru2
• SMILES: C(#CC(=C(C)C)C#C[c]12[cH]3[Fe]4567892([cH]1[cH]8[cH]37)[cH]1[cH]6[cH]5[cH]9[cH]41)[Ru]1234[N](=C(c5ccccc5)N(C)[Ru]4(C#CC(=C(C)C)C#C[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)([N](C)=C(c4ccccc4)N3C)(N(C(c3ccccc3)=[N]1C)C)[N](=C(c1ccccc1)N2C)C)C
• Title of publication: Diruthenium(III,III) Bis(alkynyl) Compounds with Donor/Acceptor-Substituted geminal-Diethynylethene Ligands
• Authors of publication: William P. Forrest; Zhi Cao; Kerry M. Hassell; Boone M. Prentice; Phillip E. Fanwick; Tong Ren
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3261 - 3269
• a: 25.4583 ± 0.0009 Å
• b: 20.7805 ± 0.0007 Å
• c: 13.841 ± 0.0004 Å
• α: 90°
• β: 120.02 ± 0.002°
• γ: 90°
• Cell volume: 6340.1 ± 0.4 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.039
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No