Information card for entry 4074431

Structure parameters

• Formula: C16 H16 Fe I N3 O
• Calculated formula: C16 H16 Fe I N3 O
• SMILES: C([Fe]12345([cH]6[cH]1[cH]2[cH]3[cH]46)=C1N(C=CN1C)Cc1cccc[n]51)#[O].[I-]
• 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: 14.607 ± 0.003 Å
• b: 17.019 ± 0.005 Å
• c: 13.356 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3320.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No