Information card for entry 4067125

Structure parameters

• Formula: C34 H48 Fe I N2 O P
• Calculated formula: C34 H48 Fe I N2 O P
• SMILES: C(#[O])[Fe]12345(=C(NCCC[P]5(c5ccccc5)c5ccccc5)N(CCCCCC)CCCCCC)[cH]5[cH]1[cH]2[cH]3[cH]45.[I-]
• Title of publication: Phosphine-Tethered Carbene Ligands: Template Synthesis and Reactivity of Cyclic and Acyclic Functionalized Carbenes
• Authors of publication: Yu, Insun; Wallis, Christopher J.; Patrick, Brian O.; Diaconescu, Paula L.; Mehrkhodavandi, Parisa
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 6065
• a: 12.969 ± 0.0004 Å
• b: 16.5713 ± 0.0006 Å
• c: 15.7782 ± 0.0005 Å
• α: 90°
• β: 104.923 ± 0.002°
• γ: 90°
• Cell volume: 3276.58 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No