Information card for entry 4066818

Structure parameters

• Formula: C61 H61 B F24 Fe O P2 Ru
• Calculated formula: C61 H61 B F24 Fe O P2 Ru
• SMILES: [RuH]12([P](C[c]34[Fe]56789%10%11([cH]23[c]5([cH]6[cH]47)C[P]1(C(C)(C)C)C(C)(C)C)[cH]1[cH]8[cH]9[cH]%10[cH]%111)(C(C)(C)C)C(C)(C)C)C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Cationic Ruthenium Hydrido−Carbonyls Derived from Metallocene-Based Pincers: Unusual Rearrangements and H2Evolution with Formation of Cationic Ruthenium Metallocenylidenes
• Authors of publication: Koridze, Avthandil A.; Polezhaev, Alexander V.; Safronov, Sergey V.; Sheloumov, Alexey M.; Dolgushin, Fedor M.; Ezernitskaya, Mariam G.; Lokshin, Boris V.; Petrovskii, Pavel V.; Peregudov, Alexander S.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4360
• a: 10.743 ± 0.0004 Å
• b: 15.6477 ± 0.0006 Å
• c: 18.9522 ± 0.0007 Å
• α: 90°
• β: 95.636 ± 0.001°
• γ: 90°
• Cell volume: 3170.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No