Information card for entry 4327560

Structure parameters

• Formula: C50 H80 B2 Co2 N16 O4
• Calculated formula: C50 H80 B2 Co2 N16 O4
• SMILES: [BH]12n3c(cc(C(C)C)[n]3[Co]3([n]4n1c(C)cc4C(C)C)(OO[Co]14(OO3)[n]3c(cc(C)n3[BH](n3c(cc(C(C)C)[n]13)C)n1c(cc(C(C)C)[n]41)C)C(C)C)[n]1c(cc(C)n21)C(C)C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Single-Molecule Magnets: Jahn-Teller Isomerism and the Origin of Two Magnetization Relaxation Processes in Mn12 Complexes
• Authors of publication: Sheila M. J. Aubin; Ziming Sun; Hilary J. Eppley; Evan M. Rumberger; Ilia A. Guzei; Kirsten Folting; Peter K. Gantzel; Arnold L. Rheingold; George Christou; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2127 - 2146
• a: 13.256 ± 0.006 Å
• b: 13.868 ± 0.004 Å
• c: 16.463 ± 0.006 Å
• α: 90°
• β: 96.35 ± 0.03°
• γ: 90°
• Cell volume: 3008 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 222 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.1238
• Goodness-of-fit parameter for all reflections: 1.35
• Goodness-of-fit parameter for significantly intense reflections: 1.55
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No