Information card for entry 4086457

Structure parameters

• Common name: unimc31
• Formula: C68 H82 F3 N4 O3 Ru2 S
• Calculated formula: C68 H82 F3 N4 O3 Ru2 S
• SMILES: [Ru]123456([H][Ru]789%10%11([n]%12ccc(cc%12c%12[n]7ccc(c%12)C(C)(C)C)C(C)(C)C)[c]7%12[c]8([cH]9[cH]%10[cH]%117)C([c]72[c]3([cH]4[cH]5[cH]67)C%12(C)C)(C)C)[n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Syntheses, Characterization, and Reactivity of Diruthenium Hydrido Complexes
• Authors of publication: Wiltse, Heather R.; Johnson, Alyssa N.; Durand, Raphael J.; Brennessel, William; Chin, Robert M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 8
• Pages of publication: 1079
• a: 38.385 ± 0.004 Å
• b: 40.031 ± 0.004 Å
• c: 16.3398 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25108 ± 4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No