Information card for entry 4123758

Structure parameters

• Formula: C51 H48 I6 Mn6 N12 O20
• Calculated formula: C51 H45 Mn6 N12 O20
• Title of publication: Covalently Linked Dimer of Mn3 Single-Molecule Magnets and Retention of Its Structure and Quantum Properties in Solution.
• Authors of publication: Nguyen, Tu N.; Shiddiq, Muhandis; Ghosh, Tuhin; Abboud, Khalil A.; Hill, Stephen; Christou, George
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 22
• Pages of publication: 7160 - 7168
• a: 16.5692 ± 0.001 Å
• b: 16.5692 ± 0.001 Å
• c: 18.2847 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4347.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No