Information card for entry 7040050

Structure parameters

• Formula: C41 H36 Fe I2 N8
• Calculated formula: C41 H36 Fe I2 N8
• SMILES: [I-].[I-].[Fe]123([n]4c(c5[n]1cccc5)cccc4)([n]1c(c4[n]2cccc4)cccc1)=C1N(C=CN1Cc1ccccc1)CN1C=3N(C=C1)Cc1ccccc1
• Title of publication: Chelating bis-N-heterocyclic carbene complexes of iron(ii) containing bipyridyl ligands as catalyst precursors for oxidation of alcohols.
• Authors of publication: Pinto, Mara F.; Cardoso, Bernardo de P; Barroso, Sónia; Martins, Ana M.; Royo, Beatriz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13541 - 13546
• a: 9.2065 ± 0.0011 Å
• b: 16.4984 ± 0.0019 Å
• c: 24.699 ± 0.002 Å
• α: 90°
• β: 98.084 ± 0.004°
• γ: 90°
• Cell volume: 3714.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No