Information card for entry 4088334

Structure parameters

• Formula: C48 H64 F6 Fe N8 O3 P
• Calculated formula: C48 H64 F6 Fe N8 O3 P
• SMILES: [Fe](=C1N(C(=C(N1CC)C)C)CC)(=C1N(C(=C(N1CC)C)C)CC)(=C1N(C(=C(N1CC)C)C)CC)=C1N(C(=C(N1CC)C)C)CC.[P](F)(F)(F)(F)(F)[F-].O1CCCC1.O1CCCC1.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: 11.329 ± 0.003 Å
• b: 12.795 ± 0.004 Å
• c: 19.63 ± 0.005 Å
• α: 97.53 ± 0.004°
• β: 90.594 ± 0.004°
• γ: 102.621 ± 0.004°
• Cell volume: 2750.5 ± 1.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No