Information card for entry 4074430

Structure parameters

• Formula: C31 H34 Cl3 Fe I N4 O
• Calculated formula: C32 H34 Cl3 Fe I N4 O
• SMILES: C1N2C(N(C=C2)c2c(cc(cc2C)C)C)=[Fe]2345(=C6N1C=CN6c1c(cc(cc1C)C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)C#[O].C(Cl)(Cl)Cl.[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: 10.7751 ± 0.0009 Å
• b: 23.908 ± 0.003 Å
• c: 13.0755 ± 0.0011 Å
• α: 90°
• β: 93.87 ± 0.006°
• γ: 90°
• Cell volume: 3360.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No