Information card for entry 7713467

Structure parameters

• Formula: C96 H122 Cl4 Fe3 I6 K3 N18 O18
• Calculated formula: C96 H122 Cl4 Fe3 I6 K3 N18 O18
• SMILES: I[Fe]1(I)[n]2c3c4[n]1c1cc(c(cc1[n]1[Fe](I)(I)[n]5c(c41)c1[n]([Fe](I)(I)[n](c31)c1cc(c(cc21)C#[N][K]1234678[O]9CC[N]%107CC[O]2CC[O]3CC[N]8(CC[O]1CC9)CC[O]6CC[O]4CC%10)C#N)c1cc(c(cc51)C#N)C#[N][K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9)C#[N][K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9)C#N.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1
• Title of publication: Magnetic behavior and ground spin states for coordination {L.[M(II)(Hal)2]3}(3-) assemblies (Hal = Cl or I) of radical trianion hexacyanohexaazatriphenylenes (L) with three coordinated high-spin Fe(II) (S = 2) or Co(II) (S = 3/2) centers
• Authors of publication: Mikhailenko, Maxim V.; Ivanov, Vladislav V.; Shestakov, Alexander F.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 37.1635 ± 0.0007 Å
• b: 22.8533 ± 0.0004 Å
• c: 14.3046 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12149 ± 0.4 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No