Information card for entry 4129187

Structure parameters

• Formula: C144 H128 Fe4 N32 W2
• Calculated formula: C144 H128 Fe4 N32 W2
• SMILES: C(#[N][Fe]12([N]#C3)([n]4cc(c(c5c4c4c(cc5)c(c(c[n]14)C)C)C)C)[n]1cc(c(c4c1c1[n]2cc(c(c1cc4)C)C)C)C)[W]12(C#[N][Fe]45([N]#C[W]3(C#[N][Fe]36([N]#C2)([n]2cc(c(c7c2c2c(cc7)c(c(c[n]32)C)C)C)C)[n]2cc(c(c3c2c2c(cc3)c(c(c[n]62)C)C)C)C)(C#[N][Fe]23([N]#C1)([n]1cc(c(c6c1c1c(cc6)c(c(c[n]21)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(c2c1c1[n]5cc(c(c1cc2)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: 23.42 ± 0.0009 Å
• b: 23.42 ± 0.0009 Å
• c: 62.283 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 34162 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1693
• Residual factor for significantly intense reflections: 0.1496
• Weighted residual factors for significantly intense reflections: 0.3561
• Weighted residual factors for all reflections included in the refinement: 0.374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No