Information card for entry 4304680

Structure parameters

• Formula: C45 H45 Mn3 N12 Ni O10
• Calculated formula: C45 H45 Mn3 N12 Ni O10
• SMILES: [Mn]1234([O]=C(CCc5ccccc5)O[Mn]567([O]3[Mn]3([O]48[Ni]94([O]53Cc3[n]4cccc3)([O]16Cc1[n]9cccc1)[n]1c(cccc1)C8)(OC(=[O]2)CCc2ccccc2)([O]=C(O7)CCc2ccccc2)N=N#N)N=N#N)N=N#N
• Title of publication: Heterometallic Integer-Spin Analogues of S=9/2 Mn4 Cubane Single-Molecule Magnets
• Authors of publication: Patrick L. Feng; Christopher C. Beedle; Changhyun Koo; Wolfgang Wernsdorfer; Motohiro Nakano; Stephen Hill; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3188 - 3204
• a: 25.724 ± 0.002 Å
• b: 15.9015 ± 0.0013 Å
• c: 14.1776 ± 0.0011 Å
• α: 90°
• β: 122.998 ± 0.001°
• γ: 90°
• Cell volume: 4863.9 ± 0.7 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No