Information card for entry 4067129

Structure parameters

• Formula: C25 H27 Fe I N O2 P
• Calculated formula: C25 H26.08 Fe I N O2 P
• SMILES: C([Fe]12345([cH]6[cH]4[cH]3[cH]2[cH]16)[P](c1ccccc1)(c1ccccc1)CCCN1CCCOC=51)#[O].[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: 8.6529 ± 0.0004 Å
• b: 20.7218 ± 0.0008 Å
• c: 13.1388 ± 0.0006 Å
• α: 90°
• β: 99.379 ± 0.002°
• γ: 90°
• Cell volume: 2324.34 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No