Information card for entry 4342892

Structure parameters

• Common name: Na2[Fe(CNArMes2)4]
• Formula: C100 H100 Fe N4 Na2
• Calculated formula: C100 H100 Fe N4 Na2
• 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#[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.[Na+].[Na+]
• 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: 27.1109 ± 0.001 Å
• b: 11.8497 ± 0.0004 Å
• c: 27.5348 ± 0.001 Å
• α: 90°
• β: 115.721 ± 0.002°
• γ: 90°
• Cell volume: 7969.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No