Information card for entry 7028969

Structure parameters

• Formula: C76 H106 Cl2 Mn6 N24 O30
• Calculated formula: C76 H106 Cl2 Mn6 N24 O30
• SMILES: c12c(cccc1)C(=[N]1O[Mn]34([N](O[Mn]56([N](O[Mn]1([n]1c[nH]cc1)([O]35)O2)=C(N)c1c(O6)cccc1)[n]1c[nH]cc1)=C(c1c(O4)cccc1)N)([n]1c[nH]cc1)OCC)N.OCC.C(O)C.C(C)O.Cl(=O)(=O)(=O)[O-]
• Title of publication: A family of cationic oxime-based hexametallic manganese(iii) single-molecule magnets.
• Authors of publication: Martínez-Lillo, José; Dolan, Neil; Brechin, Euan K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4408 - 4414
• a: 14.2304 ± 0.0002 Å
• b: 12.7593 ± 0.0002 Å
• c: 25.9852 ± 0.0004 Å
• α: 90°
• β: 92.473 ± 0.002°
• γ: 90°
• Cell volume: 4713.74 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No