Information card for entry 4131577

Structure parameters

• Formula: C33 H44 Mn2 Mo N19 O4
• Calculated formula: C33 H44 Mn2 Mo N19 O4
• SMILES: C(#[N][Mn]123([N](CC(C)(C)C[N]2=Cc2[n]3c[nH]c2)=Cc2[n]1c[nH]c2)[OH2])[Mo](C#N)(C#N)(C#N)(C#[N][Mn]123([N](CC(C)(C)C[N]2=Cc2[n]3c[nH]c2)=Cc2[n]1c[nH]c2)[OH2])([C]#N)C#N.O.O
• Title of publication: Reversible On-Off Switching of a Single-Molecule Magnet via a Crystal-to-Crystal Chemical Transformation.
• Authors of publication: Wu, Dong-Qing; Shao, Dong; Wei, Xiao-Qin; Shen, Fu-Xing; Shi, Le; Kempe, David; Zhang, Yuan-Zhu; Dunbar, Kim R.; Wang, Xin-Yi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 34
• Pages of publication: 11714 - 11717
• a: 22.747 ± 0.003 Å
• b: 13.7801 ± 0.0018 Å
• c: 15.497 ± 0.002 Å
• α: 90°
• β: 119.541 ± 0.002°
• γ: 90°
• Cell volume: 4226.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No