Information card for entry 4516125

Structure parameters

• Formula: C39 H21 Fe N8 O2 Sn
• Calculated formula: C39 H21 Fe N8 O2 Sn
• SMILES: [Sn]123(n4c5=Nc6c7c(c(=Nc8c9c(c(n28)N=c2c8c(c([n]12)N=c4c1c5cccc1)cccc8)cccc9)[n]36)cccc7)[Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• 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: 13.9836 ± 0.0003 Å
• b: 20.8953 ± 0.0004 Å
• c: 11.0131 ± 0.0002 Å
• α: 90°
• β: 103.717 ± 0.002°
• γ: 90°
• Cell volume: 3126.16 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0282
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No