Information card for entry 7023399

Structure parameters

• Formula: C52 H45 Cl2 Fe N2 P Ru
• Calculated formula: C52 H45 Cl2 Fe N2 P Ru
• SMILES: [Ru]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(Cl)(=C1C=C(c2ccccc12)c1ccccc1)=C1N(C)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2(N1C)[cH]7[cH]8[cH]9[cH]%102.c1ccccc1
• Title of publication: Synthesis and study of olefin metathesis catalysts supported by redox-switchable diaminocarbene[3]ferrocenophanes.
• Authors of publication: Varnado, Jr, C Daniel; Rosen, Evelyn L.; Collins, Mary S.; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 13251 - 13264
• a: 16.7743 ± 0.0011 Å
• b: 15.8294 ± 0.0009 Å
• c: 17.3028 ± 0.0012 Å
• α: 90°
• β: 108.242 ± 0.002°
• γ: 90°
• Cell volume: 4363.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No