Information card for entry 7059881

Structure parameters

• Formula: C42 H48 P2 Ru
• Calculated formula: C42 H48 P2 Ru
• SMILES: [Ru]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#CC(C)(C)C)[c]1([c]3([c]4([c]2([c]51C)C)C)C)C
• Title of publication: Iron vs. ruthenium: syntheses, structures and IR spectroelectrochemical characterisation of half-sandwich Group 8 acetylide complexes
• Authors of publication: Harrison, Daniel P.; Kumar, Varshini J.; Noppers, Johanna N.; Gluyas, Josef B. G.; Sobolev, Alexandre N.; Moggach, Stephen A.; Low, Paul J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 14932 - 14943
• a: 8.7348 ± 0.0002 Å
• b: 19.3206 ± 0.0004 Å
• c: 10.6426 ± 0.0002 Å
• α: 90°
• β: 96.473 ± 0.002°
• γ: 90°
• Cell volume: 1784.61 ± 0.06 ų
• Cell temperature: 99 ± 3 K
• Ambient diffraction temperature: 99 ± 3 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No