Information card for entry 4079138

Structure parameters

• Formula: C40 H68 N2 O2 P2 Ru2 S2
• Calculated formula: C40 H68 N2 O2 P2 Ru2 S2
• SMILES: C1c2cccc3[n]2[RuH]2([P]1(C(C)(C)C)C(C)(C)C)(C#[O])[C@@H]1c4cccc5C[P](C(C)(C)C)(C(C)(C)C)[RuH](C#[O])([C@@H]3[S]2C(C)(C)C)([n]45)[S]1C(C)(C)C
• 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: 9.3128 ± 0.0019 Å
• b: 9.4472 ± 0.0019 Å
• c: 12.965 ± 0.003 Å
• α: 85.03 ± 0.04°
• β: 72.33 ± 0.03°
• γ: 83.34 ± 0.03°
• Cell volume: 1077.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No