Information card for entry 4079231

Structure parameters

• Formula: C46 H44 Fe P2
• Calculated formula: C46 H44 Fe P2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#CC#Cc1ccccc1
• Title of publication: Iron and Ruthenium σ-Polyynyls of the General Formula [{M(dppe)Cp*}‒(C≡C)n‒R]0/+(M = Fe, Ru): An Experimental and Theoretical Investigation
• Authors of publication: Gendron, Frédéric; Burgun, Alexandre; Skelton, Brian W.; White, Allan H.; Roisnel, Thierry; Bruce, Michael I.; Halet, Jean-François; Lapinte, Claude; Costuas, Karine
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6796
• a: 10.605 ± 0.0003 Å
• b: 35.298 ± 0.0011 Å
• c: 10.3375 ± 0.0004 Å
• α: 90°
• β: 107.578 ± 0.001°
• γ: 90°
• Cell volume: 3689 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No