Information card for entry 4342896

Structure parameters

• Common name: [Na(18-c-6)][Fe(azulene)(CNArMes2)2]
• Formula: C89 H104 Fe N3 Na O6.5
• Calculated formula: C89 H104 Fe N3 Na O6.5
• SMILES: C(#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C)[Fe]1234(C#[N]c5c(cccc5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[CH]5=[C]1(C)[CH]2=[C]3(C)c1c(C45C)c2c(c(c1c(cc(C)cc1C)C)ccc2)n1[Na]12345[O]6CC[O]2CC[O]5CC[O]3CC[O]4CC[O]1CC6.C(C)OCC
• 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: 16.26 ± 0.002 Å
• b: 16.648 ± 0.003 Å
• c: 18.225 ± 0.003 Å
• α: 64.902 ± 0.005°
• β: 89.753 ± 0.006°
• γ: 62.646 ± 0.005°
• Cell volume: 3855.1 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.2913
• Weighted residual factors for all reflections included in the refinement: 0.3111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No