Information card for entry 4074433

Structure parameters

• Formula: C24 H24 Fe I N3 O
• Calculated formula: C24 H24 Fe I N3 O
• SMILES: C(#[O])[Fe]12345([cH]6[cH]1[cH]2[cH]3[cH]46)=C1N(C=CN1c1c(cc(cc1C)C)C)Cc1cccc[n]51.[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: 7.3425 ± 0.0012 Å
• b: 12.434 ± 0.003 Å
• c: 13.988 ± 0.002 Å
• α: 67.109 ± 0.016°
• β: 81.442 ± 0.013°
• γ: 72.819 ± 0.015°
• Cell volume: 1123.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No