Information card for entry 7026707

Structure parameters

• Formula: C30 H45 Cl3 Mn3 N12 O18
• Calculated formula: C30 H45 Cl3 Mn3 N12 O18
• SMILES: c12c(cnc3c4[n]([Mn]5([n]13)([O]=C2O[Mn]12([n]3c(c(cnc3c3nccc[n]23)C)C(=[O]1)O[Mn]12([n]3c(c(cnc3c3nccc[n]23)C)C(=[O]1)O5)([OH2])[OH2])([OH2])[OH2])([OH2])[OH2])cccn4)C.O.O.[Cl-].O.O.O.O.[Cl-].[Cl-]
• Title of publication: A unique single carboxylate-bridged spin-frustrated chiral Mn(II) metallatriangle.
• Authors of publication: Perea-Buceta, Jesús E; Mota, Antonio J.; Costes, Jean-Pierre; Sillanpää, Reijo; Krzystek, J.; Colacio, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10286 - 10292
• a: 20.011 ± 0.0006 Å
• b: 20.011 ± 0.0006 Å
• c: 10.0549 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3486.95 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No