Information card for entry 4110005

Structure parameters

• Formula: C26 H32 Mn3 N3 O13
• Calculated formula: C26 H32 Mn3 N3 O13
• SMILES: [O]12[Mn]345O[N]6=Cc7ccccc7O[Mn]16([O]=CO3)O[N]1[Mn]2([OH]C)(O[N]4=Cc2ccccc2O5)([OH]C)Oc2c(C=1)cccc2.CO.OC
• Title of publication: Toward a Magnetostructural Correlation for a Family of Mn6SMMs
• Authors of publication: Constantinos J. Milios; Ross Inglis; Alina Vinslava; Rashmi Bagai; Wolfgang Wernsdorfer; Simon Parsons; Spyros P. Perlepes; George Christou; Euan K. Brechin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12505 - 12511
• a: 9.3612 ± 0.0003 Å
• b: 12.8616 ± 0.0004 Å
• c: 13.8655 ± 0.0005 Å
• α: 107.441 ± 0.002°
• β: 96.022 ± 0.002°
• γ: 95.548 ± 0.002°
• Cell volume: 1569.36 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9648
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No