Information card for entry 7025135

Structure parameters

• Formula: C100 H90 Mn4 N8 O19
• Calculated formula: C92 H70 Mn4 N8 O17
• SMILES: [Mn]1234(Oc5ccc6c(c5C=[N]1O)cccc6)Oc1ccc5c(c1C=[N]2[O]1[Mn]267(Oc8ccc9c(c8C=[N]2O)cccc9)Oc2ccc8c(c2C=[N]6[O]2[Mn]691(Oc1ccc%10c(c1C=[N]6O)cccc%10)Oc1ccc6c(c1C=[N]9[O]3[Mn]132(Oc2ccc9c(c2C=[N]1O)cccc9)Oc1ccc2c(c1C=[N]3[O]47)cccc2)cccc6)cccc8)cccc5.O(CC)CC
• Title of publication: Ferromagnetic manganese “cubes”: from PSII to single-molecule magnets
• Authors of publication: Inglis, Ross; Stoumpos, Constantinos C.; Prescimone, Alessandro; Siczek, Milosz; Lis, Tadeusz; Wernsdorfer, Wolfgang; Brechin, Euan K.; Milios, Constantinos J.
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4777
• a: 21.8339 ± 0.0005 Å
• b: 20.0435 ± 0.0004 Å
• c: 39.9737 ± 0.0009 Å
• α: 90°
• β: 92.985 ± 0.001°
• γ: 90°
• Cell volume: 17469.9 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections: 0.2186
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.2186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No