Information card for entry 7020243

Structure parameters

• Formula: C31 H29 Mn N6 O5
• Calculated formula: C31 H29 Mn N6 O5
• SMILES: [Mn]12(Oc3ccccc3c3[n]1[nH]c(c3)C)(Oc1ccccc1c1[n]2[nH]c(c1)C)([n]1[nH]c(c2c(O)cccc2)cc1C)OC=O
• 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: 11.1408 ± 0.0004 Å
• b: 13.807 ± 0.004 Å
• c: 18.78 ± 0.007 Å
• α: 90°
• β: 105.958 ± 0.013°
• γ: 90°
• Cell volume: 2777.4 ± 1.3 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No