Information card for entry 4341904

Structure parameters

• Formula: C8 H28 Mn Na5 O24
• Calculated formula: C8 H28 Mn Na5 O24
• SMILES: C1(=O)O[Mn]234(O[C@H]([C@H](C(=O)[O-])O2)C(=O)O3)O[C@@H]1[C@H](C(=O)[O-])O4.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• Title of publication: Field-Induced Slow Relaxation in a Monometallic Manganese(III) Single-Molecule Magnet.
• Authors of publication: Craig, Gavin A.; Marbey, Jonathan J.; Hill, Stephen; Roubeau, Olivier; Parsons, Simon; Murrie, Mark
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 13 - 15
• a: 20.103 ± 0.005 Å
• b: 6.798 ± 0.0013 Å
• c: 9.611 ± 0.002 Å
• α: 90°
• β: 112.375 ± 0.008°
• γ: 90°
• Cell volume: 1214.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9465
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No