Information card for entry 7025053

Structure parameters

• Formula: C84 H72 Mn8 N16 O15
• Calculated formula: C84 H72 Mn8 N16 O15
• SMILES: [Mn]1234[O]5[Mn]67([n]8n2ccc8c2c(O6)cccc2)(n2[n]6[Mn]89%105[Mn]5%11%12%13[O]%14[Mn]%15%16([O]8[Mn]8%17([n]%18n9ccc%18c9c(O8)cccc9)n8[n]%15c(cc8)c8c([O]%16[Mn]9([n]%15n%11ccc%15c%11c(O9)cccc%11)([O]15)(n1[n]3c(cc1)c1c([O]4%17)cccc1)[O]1CCCC1)cccc8)[n]1n3[Mn]%14(Oc4c(c3cc1)cccc4)([O]%10c1c(c6cc2)cccc1)(n1[n]%12c(cc1)c1c([O]7%13)cccc1)[O]1CCCC1)[O]1CCCC1
• Title of publication: High nuclearity manganese(iii) compounds containing phenol-pyrazole ligands: the influence of the ligand on the core geometry
• Authors of publication: Viciano-Chumillas, Marta; de Ruiter, Graham; Tanase, Stefania; Smits, Jan M. M.; de Gelder, René; Mutikainen, Ilpo; Turpeinen, Urho; de Jongh, L. Jos; Reedijk, Jan
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4991
• a: 14.139 ± 0.006 Å
• b: 15.162 ± 0.005 Å
• c: 20.726 ± 0.005 Å
• α: 78.212 ± 0.018°
• β: 86.77 ± 0.02°
• γ: 70.32 ± 0.03°
• Cell volume: 4095 ± 3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 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: 0.2287
• Residual factor for significantly intense reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No