Information card for entry 7020240

Structure parameters

• Formula: C65 H60 Mn2 N8 Na O10
• Calculated formula: C65 H60 Mn2 N8 Na O10
• SMILES: [Na]12(OC=O)([O]3c4c(cccc4)c4cc(c5ccccc5)nn4[Mn]43([n]3[nH]c(c5ccccc5)cc3c3c([O]14)cccc3)([OH]C)[OH]C)[O]1[Mn]3([O]2c2c(cccc2)c2n3nc(c2)c2ccccc2)([n]2[nH]c(c3ccccc3)cc2c2c1cccc2)([OH]C)[OH]C
• Title of publication: Mononuclear and dinuclear manganese compounds stabilized by supramolecular interactions.
• Authors of publication: Viciano-Chumillas, Marta; Giménez-Marqués, Mónica; Tanase, Stefania; Mutikainen, Ilpo; Turpeinen, Urho; Smits, Jan M. M.; de Gelder, René; Jos de Jongh, L.; Reedijk, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10249 - 10257
• a: 34.527 ± 0.006 Å
• b: 7.828 ± 0.002 Å
• c: 23.528 ± 0.005 Å
• α: 90°
• β: 114.71 ± 0.03°
• γ: 90°
• Cell volume: 5777 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No