Information card for entry 4129179

Structure parameters

• Formula: C144 H128 Fe4 Mo2 N32
• Calculated formula: C144 H128 Fe4 Mo2 N32
• SMILES: C1#[N][Fe]23([N]#C[Mo]45(C#[N][Fe]67([N]#C[Mo]1(C#[N][Fe]18([n]9cc(c(c%10c9c9c(cc%10)c(c(c[n]19)C)C)C)C)([n]1cc(c(c9c1c1c(cc9)c(c(c[n]81)C)C)C)C)[N]#C5)(C#[N][Fe]15([N]#C4)([n]4cc(c(c8c4c4c(cc8)c(c(c[n]14)C)C)C)C)[n]1cc(c(c4c1c1c(cc4)c(c(c[n]51)C)C)C)C)(C#N)(C#N)(C#N)C#N)([n]1cc(c(c4c1c1c(cc4)c(c(c[n]61)C)C)C)C)[n]1cc(c(c4c1c1c(cc4)c(c(c[n]71)C)C)C)C)(C#N)(C#N)(C#N)C#N)([n]1cc(c(c4c1c1c(cc4)c(c(c[n]21)C)C)C)C)[n]1cc(c(c2c1c1c(cc2)c(c(c[n]31)C)C)C)C
• 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: 23.4416 ± 0.0004 Å
• b: 23.4416 ± 0.0004 Å
• c: 63.1632 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 34708.7 ± 1.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.2232
• Residual factor for significantly intense reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.353
• Weighted residual factors for all reflections included in the refinement: 0.4033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No