Information card for entry 4339483

Structure parameters

• Formula: C41 H35 Cl6 Mn3 N12 Ni O10
• Calculated formula: C39 H33 Mn3 N12 Ni O10
• SMILES: N(=N#N)[Mn]1234[O]=C(O[Mn]567([O]2[Mn]2(N=N#N)([O]=C(O1)c1ccccc1)(OC(=[O]5)c1ccccc1)[O]14[Ni]45([O]37Cc3[n]4cccc3)([n]3c(cccc3)C1)[n]1c(cccc1)C[O]625)N=N#N)c1ccccc1
• Title of publication: Heterometallic cubane single-molecule magnets.
• Authors of publication: Feng, Patrick L.; Beedle, Christopher C.; Wernsdorfer, Wolfgang; Koo, Changhyun; Nakano, Motohiro; Hill, Stephen; Hendrickson, David N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 8126 - 8128
• a: 15.453 ± 0.004 Å
• b: 15.453 Å
• c: 38.06 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7871 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No