Information card for entry 7003898

Structure parameters

• Formula: C36 H46 Fe I In N2 O2
• Calculated formula: C36 H46 Fe I In N2 O2
• SMILES: [In]1([Fe]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C#[O])C#[O])(I)N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Organoiron compounds derived from the indium ‘carbene analogues’, [In{N(Ar)C(Me)}2CH] (Ar = dipp = 2,6-iPr2C6H3; = Mes = 2,4,6-Me3C6H2)
• Authors of publication: Hill, Michael S.; Hitchcock, Peter B.; Pongtavornpinyo, Ruti
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 21
• Pages of publication: 2854 - 2860
• a: 18.4839 ± 0.0003 Å
• b: 20.9025 ± 0.0003 Å
• c: 20.2107 ± 0.0003 Å
• α: 90°
• β: 114.284 ± 0.001°
• γ: 90°
• Cell volume: 7117.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No