Information card for entry 4074432

Structure parameters

• Formula: C16 H21 B F4 Fe N2 O2
• Calculated formula: C16 H21 B F4 Fe N2 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(=C1N(C=CN1C(C)C)C(C)C)(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Piano-Stool Iron(II) Complexes as Probes for the Bonding ofN-Heterocyclic Carbenes: Indications for π-Acceptor Ability
• Authors of publication: Mercs, Laszlo; Labat, Gaël; Neels, Antonia; Ehlers, Andreas; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 5648
• a: 9.0722 ± 0.0011 Å
• b: 10.1558 ± 0.0011 Å
• c: 10.2117 ± 0.001 Å
• α: 89.614 ± 0.013°
• β: 79.026 ± 0.013°
• γ: 76.716 ± 0.013°
• Cell volume: 898.27 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No