Information card for entry 4078097

Structure parameters

• Chemical name: <b>[FeCl~3~(IPr)]</b> ?
• Formula: C27 H36 Cl3 Fe N2
• Calculated formula: C27 H36 Cl3 Fe N2
• SMILES: [Fe](Cl)(Cl)(Cl)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C
• Title of publication: Complexes of Iron(II) and Iron(III) Containing Aryl-Substituted N-Heterocyclic Carbene Ligands
• Authors of publication: Przyojski, Jacob A.; Arman, Hadi D.; Tonzetich, Zachary J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3264
• a: 18.212 ± 0.003 Å
• b: 16.237 ± 0.003 Å
• c: 20.136 ± 0.003 Å
• α: 90°
• β: 102.909 ± 0.003°
• γ: 90°
• Cell volume: 5803.9 ± 1.7 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No