Information card for entry 4342894

Structure parameters

• Common name: Fe(CO)3(CNArMes2)2
• Formula: C53 H50 Fe N2 O3
• Calculated formula: C53 H50 Fe N2 O3
• SMILES: [Fe](C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and protonation of an encumbered iron tetraisocyanide dianion.
• Authors of publication: Mokhtarzadeh, Charles C.; Margulieux, Grant W.; Carpenter, Alex E.; Weidemann, Nils; Moore, Curtis E.; Rheingold, Arnold L.; Figueroa, Joshua S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 5579 - 5587
• a: 26.7165 ± 0.0011 Å
• b: 13.6599 ± 0.0005 Å
• c: 27.7314 ± 0.0011 Å
• α: 90°
• β: 117.941 ± 0.003°
• γ: 90°
• Cell volume: 8940.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1133
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No