Information card for entry 2243951

Structure parameters

• Chemical name: [(1,2,3,4-η)-Anthracene]tris(2,6-dimethylphenyl isocyanide)iron
• Formula: C41 H37 Fe N3
• Calculated formula: C41 H37 Fe N3
• SMILES: [Fe]123([cH]4[cH]1[cH]2[cH]3c1cc2ccccc2cc41)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• Title of publication: Crystal structures of two novel iron isocyanides from the reaction of 2,6-dimethylphenyl isocyanide, CNXyl, with bis(anthracene)ferrate({-}1)
• Authors of publication: Brennessel, William W.; Ellis, John E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• a: 11.8528 ± 0.0011 Å
• b: 10.9022 ± 0.001 Å
• c: 24.927 ± 0.002 Å
• α: 90°
• β: 93.057 ± 0.002°
• γ: 90°
• Cell volume: 3216.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0968
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes