Information card for entry 1100964

Structure parameters

• Formula: C36 H36 Cl4 Mn4 N6 O14
• Calculated formula: C36 H36 Cl4 Mn4 N6 O14
• SMILES: [Mn]123(OCc4cccc[n]14)[O]([Mn]14([Cl][Mn]567([Cl]1)[O]1[Mn]89%10([O](Cc%11cccc[n]8%11)[Mn]8%11%12([Cl][Mn]%13%14([Cl]8)[O]8[Mn]%15(OCc%16cccc[n]%15%16)([n]%15c(C8)cccc%15)[O]%13Cc8cccc[n]%148)[O]8[Mn]%13([O]59Cc5cccc[n]65)([O]7Cc5cccc[n]%135)([n]5c(C8)cccc5)[O]%10%11Cc5cccc[n]%125)[n]5c(C1)cccc5)[O]3Cc1cccc[n]41)Cc1cccc[n]21.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: One-Dimensional Chain of Tetranuclear Manganese Single-Molecule Magnets
• Authors of publication: Jae Yoo; Wolfgang Wernsdorfer; En-Che Yang; Motohiro Nakano; Arnold L. Rheingold; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3377 - 3379
• a: 11.643 ± 0.006 Å
• b: 11.702 ± 0.006 Å
• c: 17.89 ± 0.009 Å
• α: 72.939 ± 0.011°
• β: 74.285 ± 0.009°
• γ: 70.911 ± 0.019°
• Cell volume: 2160.4 ± 1.9 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.586
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No