Information card for entry 4516130

Structure parameters

• Formula: C39 H21 Fe In N8 O2
• Calculated formula: C39 H21 Fe In N8 O2
• SMILES: [In]123([Fe]4567([cH]8[cH]4[cH]5[cH]6[cH]78)(C#[O])C#[O])n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61
• Title of publication: {CpFe^II(CO)₂Sn^II(Macrocycle^•3-)} Radicals with Intrinsic Charge Transfer from CpFe(CO)₂ to Macrocycles (Cp: Cp or Cp*); Effective Magnetic Coupling between Radical Trianionic Macrocycles^•3.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Batov, Mikhail S.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 14875 - 14888
• a: 13.977 ± 0.0002 Å
• b: 21.1365 ± 0.0002 Å
• c: 11.0927 ± 0.0001 Å
• α: 90°
• β: 105.033 ± 0.001°
• γ: 90°
• Cell volume: 3164.91 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No