Information card for entry 4079132

Structure parameters

• Formula: C114 H100 As2 F12 Fe2 P4 Ru2
• Calculated formula: C114 H100 As2 F12 Fe2 P4 Ru2
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(=C=C=C1C(=C(C1=C=C=[Ru]16789([P](c%10ccccc%10)(c%10ccccc%10)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]16[cH]7[Fe]89%10%11%12%131([cH]7[cH]8[cH]69)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]16[Fe]789%10%11%12%13([cH]1[cH]7[cH]8[cH]69)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]4[cH]3[cH]21.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.[As](F)(F)(F)(F)(F)[F-].[As](F)(F)(F)(F)([F-])F
• Title of publication: Oxidative Dimerization of Aryldiynyl‒Ruthenium Complexes
• Authors of publication: Bruce, Michael I.; Costuas, Karine; Gendron, Frédéric; Halet, Jean-François; Jevric, Martyn; Skelton, Brian W.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 18
• Pages of publication: 6555
• a: 15.9391 ± 0.0001 Å
• b: 11.7641 ± 0.0001 Å
• c: 26.1975 ± 0.0002 Å
• α: 90°
• β: 95.27 ± 0.001°
• γ: 90°
• Cell volume: 4891.51 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No