Information card for entry 4088336

Structure parameters

• Formula: C50 H56 F6 Fe N4 O2 P
• Calculated formula: C50 H56 F6 Fe N4 O2 P
• SMILES: [Fe]([O]1CCCC1)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].O1CCCC1
• 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: 11.622 ± 0.003 Å
• b: 13.425 ± 0.003 Å
• c: 16.377 ± 0.005 Å
• α: 95.89 ± 0.005°
• β: 98.93 ± 0.004°
• γ: 97.354 ± 0.005°
• Cell volume: 2483.8 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No