Information card for entry 7203413

Structure parameters

• Formula: C52 H106 Mn4 N4 O16
• Calculated formula: C52 H106 Mn4 N4 O16
• SMILES: C1C[O]23[Mn]4567[N]1(CC[O]4[Mn]148([N](CC[O]4[Mn]49%103[O]=C(O[Mn]3%112([N](CC[O]53)(CC[OH]%11)CCCC)(OC(=O)C(C)(C)C)[O]%10CC[N]4(CC[O]619)CCCC)C(C)(C)C)(CC[OH]8)CCCC)([O]=C(O7)C(C)(C)C)OC(=O)C(C)(C)C)CCCC
• Title of publication: Enhancing single molecule magnet parameters. Synthesis, crystal structures and magnetic properties of mixed-valent Mn<small>₄</small> SMMs
• Authors of publication: Ayuk M. Ako; Valeriu Mereacre; Ian J. Hewitt; Rodolphe Clérac; Lollita Lecren; Christopher E. Anson; Annie K. Powell
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 2579
• a: 13.2125 ± 0.0007 Å
• b: 10.9602 ± 0.0006 Å
• c: 22.4329 ± 0.0011 Å
• α: 90°
• β: 95.053 ± 0.001°
• γ: 90°
• Cell volume: 3235.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No