Information card for entry 4320150

Structure parameters

• Formula: C36 H48 Br4 Mn4 N6 O12
• Calculated formula: C36 H48 Br4 Mn4 N6 O12
• SMILES: [OH2][Mn]123(Br)[O]4Cc5cccc[n]5[Mn]5674[O](Cc4cccc[n]54)[Mn]45([OH2])(Br)[n]8c(C[O]75[Mn]57([O]1Cc1cccc[n]51)([n]1c(C[O]47)cccc1)[O]36Cc1cccc[n]21)cccc8.O.O.[Br-].O.O.[Br-]
• Title of publication: Mixed-Valence Tetranuclear Manganese Single-Molecule Magnets
• Authors of publication: Jae Yoo; Akira Yamaguchi; Motohiro Nakano; J. Krzystek; William E. Streib; Louis-Claude Brunel; Hidehiko Ishimoto; George Christou; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4604 - 4616
• a: 10.9073 ± 0.0004 Å
• b: 15.7885 ± 0.0006 Å
• c: 13.9406 ± 0.0005 Å
• α: 90°
• β: 101.206°
• γ: 90°
• Cell volume: 2354.94 ± 0.15 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections included in the refinement: 0.025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0691
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No