Information card for entry 4333656

Structure parameters

• Formula: C48 H90 Mn3 N6 Na O18
• Calculated formula: C48 H90 Mn3 N6 Na O18
• SMILES: [Mn]12345[N](O[Mn]67(O[N]1=C(C(O4)(C)C)CC(O)(C)C)(O[N]2=C(C(O5)(C)C)CC(O)(C)C)O[N]1[Mn]24([N](O6)=C(C(O2)(C)C)CC(O)(C)C)([N](O7)=C(C(O4)(C)C)CC(O)(C)C)OC(C)(C)C=1CC(O)(C)C)=C(C(O3)(C)C)CC(O)(C)C.[Na+]
• Title of publication: Turning on Single-Molecule Magnet Behavior in a Linear {Mn3} Compound
• Authors of publication: Fatemah Habib; Gabriel Brunet; Francis Loiseau; Thushan Pathmalingam; Tara J. Burchell; André M. Beauchemin; Wolfgang Wernsdorfer; Rodolphe Clérac; Muralee Murugesu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1296 - 1303
• a: 21.8007 ± 0.0007 Å
• b: 22.9933 ± 0.0007 Å
• c: 14.0436 ± 0.0004 Å
• α: 90°
• β: 90.047 ± 0.0016°
• γ: 90°
• Cell volume: 7039.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No