Information card for entry 4129184

Structure parameters

• Formula: C144 H128 Fe4 Mo2 N32
• Calculated formula: C144 H128 Fe4 Mo2 N32
• SMILES: C1#[N][Fe]23([n]4cc(c(c5c4c4c(cc5)c(c(c[n]24)C)C)C)C)([n]2cc(c(c4c2c2[n]3cc(c(c2cc4)C)C)C)C)[N]#C[Mo]23(C#[N][Fe]45([N]#C[Mo]1(C#[N][Fe]16([n]7cc(c(c8c7c7c(cc8)c(c(c[n]17)C)C)C)C)([n]1cc(c(c7c1c1c(cc7)c(c(c[n]61)C)C)C)C)[N]#C3)(C#[N][Fe]13([N]#C2)([n]2cc(c(c6c2c2c(cc6)c(c(c[n]12)C)C)C)C)[n]1cc(c(c2c1c1c(cc2)c(c(c[n]31)C)C)C)C)(C#N)(C#N)(C#N)C#N)([n]1cc(c(c2c1c1c(cc2)c(c(c[n]41)C)C)C)C)[n]1cc(c(c2c1c1c(cc2)c(c(c[n]51)C)C)C)C)(C#N)(C#N)(C#N)C#N
• Title of publication: Site-Selective Photoswitching of Two Distinct Magnetic Chromophores in a Propeller-Like Molecule To Achieve Four Different Magnetic States.
• Authors of publication: Arczyński, Mirosław; Stanek, Jan; Sieklucka, Barbara; Dunbar, Kim R.; Pinkowicz, Dawid
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 23.7526 ± 0.0005 Å
• b: 23.7526 ± 0.0005 Å
• c: 63.7037 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 35940.7 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No