Information card for entry 7036016

Structure parameters

• Formula: C74 H82 Fe4 Mn4 N14 O26
• Calculated formula: C74 H82 Fe4 Mn4 N14 O26
• SMILES: c12ccccc1C=[N]1O[Fe]3456[N]7O[Mn]89%10([N](O[Fe]%11%12%13%14[O]%154[Fe]4%16%17%18[N]%19O[Mn]1%15(O2)([O]=CN(C)C)[O]%12c1ccccc1C=[N]%11O[Mn]12([O]4c4ccccc4C=%19)([N](=Cc4c(cccc4)O1)O[Fe]14([O]5%17[Mn]5([N](O%16)=Cc%11c(O5)cccc%11)([O]3c3ccccc3C=7)([O]=CN(C)C)O[N]1=Cc1c([O]84)cccc1)([O]%13%182)[O]6%10%14)[O]=CN(C)C)=Cc1c(O9)cccc1)[O]=CN(C)C.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: A self-assembled octanuclear complex bearing the uncommon close-packed {Fe4Mn4(μ4-O)4(μ-O)4} molecular core.
• Authors of publication: Nesterova, Oksana V.; Chygorin, Eduard N.; Kokozay, Vladimir N.; Omelchenko, Irina V.; Shishkin, Oleg V.; Boča, Roman; Pombeiro, Armando J. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14918 - 14924
• a: 16.509 ± 0.002 Å
• b: 11.1843 ± 0.0017 Å
• c: 27.176 ± 0.004 Å
• α: 90°
• β: 122.487 ± 0.01°
• γ: 90°
• Cell volume: 4232.6 ± 1.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1519
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No