Information card for entry 7023397

Structure parameters

• Formula: C21 H26 Cl Fe Ir N2
• Calculated formula: C21 H26 Cl Fe Ir N2
• SMILES: [Ir]123(Cl)(=C4N(C)[c]56[Fe]789%10%11%12%13([cH]5[cH]7[cH]8[cH]69)[c]5(N4C)[cH]%10[cH]%11[cH]%12[cH]%135)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 22.976 ± 0.004 Å
• b: 6.4866 ± 0.001 Å
• c: 26.186 ± 0.005 Å
• α: 90°
• β: 94.263 ± 0.003°
• γ: 90°
• Cell volume: 3891.9 ± 1.2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No