Information card for entry 7002164

Structure parameters

• Formula: C60 H70 Mn3 N7 O8
• Calculated formula: C60 H70 Mn3 N7 O8
• SMILES: [Mn]1234[O]=C(c5ccccc5)O[Mn]567([O]1[Mn]1(n8[n]4c(cc8c4ccccc4O1)C)([n]1n7c(cc1C)c1ccccc1O5)[O]=C(c1ccccc1)O6)([n]1n2c(cc1C)c1ccccc1O3).[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Manganese(iii) compounds with phenol–pyrazole based-ligands: impact of the co-ligand and the carboxylate ligand on the trinuclear core [Mn3(μ3-O)(phpzR)3(O2CR′)n]1−n
• Authors of publication: Viciano-Chumillas, Marta; Tanase, Stefania; Mutikainen, Ilpo; Turpeinen, Urho; Jos de Jongh, L.; Reedijk, Jan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 36
• Pages of publication: 7445 - 7453
• a: 12.403 ± 0.001 Å
• b: 21.164 ± 0.001 Å
• c: 24.603 ± 0.002 Å
• α: 90°
• β: 120.27 ± 0.01°
• γ: 90°
• Cell volume: 5577.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No