Information card for entry 4110007

Structure parameters

• Formula: C74 H102 Mn6 N6 O23
• Calculated formula: C74 H102 Mn6 N6 O23
• SMILES: [Mn]1234([N]([O]5[Mn]678([N](O[Mn]9(Oc%10ccccc%10C(=[N]9O4)CC)([O]16)([OH]CC)[OH]CC)=C(c1c([O]7[Mn]467(Oc9ccccc9C(=[N]4[O]8[Mn]485([N](O[Mn]5([N](O7)=C(c7c(O5)cccc7)CC)([O]64)[OH]CC)=C(c4c([O]38)cccc4)CC)OC(=O)C(C)(C)C)CC)[OH]CC)cccc1)CC)OC(=O)C(C)(C)C)=C(c1c(O2)cccc1)CC)[OH]CC
• 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: 13.486 ± 0.003 Å
• b: 14.882 ± 0.003 Å
• c: 20.822 ± 0.004 Å
• α: 82.87 ± 0.03°
• β: 85.73 ± 0.03°
• γ: 76.51 ± 0.03°
• Cell volume: 4027.7 ± 1.5 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: 0.0969
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections included in the refinement: 0.0282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No