Information card for entry 1571814

Structure parameters

• Formula: C50 H96 Mn18 N2 O50
• Calculated formula: C48 H88 Mn18 N2 O48
• SMILES: [Mn]12345[O]6[Mn]789%10[O]%11[Mn]%12%13%14%15[O]3([Mn]3%16%17([O]%18%192[Mn]2%20%21([O]1[Mn]1%22%23([O]%242[Mn]2%25%26%18[O]%18[Mn]%27%28%29%30[O]%3147%12[Mn]47%12([O]%27[Mn]%27%32%33([O]94[Mn]49([O]8([Mn]8%34%35([O]=C(O4)C)([O]([Mn]4%366([O]6(C)[Mn]%37([O]%22C)([O]%29([Mn]6([O]%10%28%274)([O]%33C)([O]=C(O%37)C)[O]%34C(=[O]%35)C)C)([O]2C(=[O][Mn]24%24([O]%20(C)[Mn]6%10([O]%16C(=[O]6)C)([O]%262C)([O]=C(O4)C)[O]([Mn]%19%18%31([O]%14%17C)[O]7C)C(=[O]%10)C)[n]2ccccc2)C)[O]5%23%25%30%36)[O]1C)C(=[O]8)C)[O]%329C)C)([O]=C%11C)[n]1ccccc1)[O]=C(O%12)C)[O]%15C)[O]=C(O%21)C)[O]3C)[O]=C(O%13)C)C
• Title of publication: From cubane-assembled Mn-oxo clusters to monodispersed manganese oxide colloidal nanocrystals.
• Authors of publication: He, Yan; Liu, Yang; Zheng, Huijuan; Xiang, Zhen; Zhou, Zheng; Geng, Fengting; Geng, Longlong; Dikarev, Evgeny V.; Han, Haixiang
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10381 - 10391
• a: 10.4312 ± 0.0005 Å
• b: 13.1605 ± 0.0006 Å
• c: 16.2948 ± 0.0008 Å
• α: 106.181 ± 0.003°
• β: 99.194 ± 0.004°
• γ: 90.133 ± 0.004°
• Cell volume: 2118.14 ± 0.18 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No