Information card for entry 4079139

Structure parameters

• Formula: C41 H72 N2 O2 P2 Ru2 S2
• Calculated formula: C41 H72 N2 O2 P2 Ru2 S2
• SMILES: [RuH]123([P](Cc4[n]3c(C([RuH]35([P](Cc6[n]5c(ccc6)C[S]13)(C(C)(C)C)C(C)(C)C)C#[O])[S]2C(C)(C)C)ccc4)(C(C)(C)C)C(C)(C)C)C#[O].CCCCC
• Title of publication: PNS-Type Ruthenium Pincer Complexes
• Authors of publication: Gargir, Moti; Ben-David, Yehoshua; Leitus, Gregory; Diskin-Posner, Yael; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6207
• a: 22.4462 ± 0.0008 Å
• b: 16.0164 ± 0.0006 Å
• c: 27.0697 ± 0.001 Å
• α: 90°
• β: 111.398 ± 0.002°
• γ: 90°
• Cell volume: 9060.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No