Information card for entry 7003900

Structure parameters

• Formula: C92 H120 Fe4 I4 In4 N4 O10 Si2
• Calculated formula: C92 H120 Fe4 I4 In4 N4 O10 Si2
• SMILES: I[In]1([Fe]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C#[O])C#[O])[N](=C(C=C(C)N1c1c(C(C)C)cccc1C(C)C)C)c1c(cccc1C(C)C)C(C)C.C(#[O])[Fe]1234([In]5(I)[O]([In](I)([O]5[Si](C)(C)C)[Fe]5678(C#[O])(C#[O])[cH]9[cH]5[cH]6[cH]7[cH]89)[Si](C)(C)C)(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.I[In]1([Fe]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C#[O])C#[O])[N](=C(C=C(C)N1c1c(cccc1C(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: 9.0644 ± 0.0003 Å
• b: 17.2204 ± 0.0006 Å
• c: 17.4463 ± 0.0005 Å
• α: 67.993 ± 0.002°
• β: 89.321 ± 0.002°
• γ: 89.682 ± 0.001°
• Cell volume: 2524.64 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No