Information card for entry 4088337

Structure parameters

• Formula: C29 H43 F6 Fe N2 P
• Calculated formula: C29 H43 F6 Fe N2 P
• SMILES: [Fe]12345678([CH]9C(=C)C(c%10n(c(c([n+]%10C(C)C)C)C)C(C)C)[C]3(=[CH]2[C]1=9C)C)[c]1([cH]4[c]5([cH]6[c]7([cH]81)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: N-Heterocyclic Carbene Complexes of Three- and Four-Coordinate Fe(I)
• Authors of publication: Ohki, Yasuhiro; Hoshino, Ryoko; Tatsumi, Kazuyuki
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1368
• a: 12.4603 Å
• b: 13.1644 Å
• c: 18.5132 Å
• α: 90°
• β: 100.418°
• γ: 90°
• Cell volume: 2986.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No