Information card for entry 7028333

Structure parameters

• Formula: C20 H46 Mn3 N4 O26
• Calculated formula: C20 H46 Mn3 N4 O26
• SMILES: C1C(=[O][Mn]2345([N]1(CC(=O)O3)CC[N]2(CC(=O)O4)CC(O5)=[O][Mn]([O]=C1C[N]23CC[N]45CC(=[O][Mn]35(OC(=O)C4)(OC(=O)C2)(O1)[OH2])O)([OH2])([OH2])([OH2])[OH2])[OH2])O.O.O.O.O
• Title of publication: Carboxylate-rich hybrid ligands in Mn(II) complexes as precursors for water oxidation reactions.
• Authors of publication: Gan, C. R. Raymond; Liu, Zhaolin; Bai, Shi-Qiang; Ong, Kian Soo; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1821 - 1828
• a: 9.1576 ± 0.0011 Å
• b: 16.064 ± 0.002 Å
• c: 11.8218 ± 0.0015 Å
• α: 90°
• β: 90.743 ± 0.003°
• γ: 90°
• Cell volume: 1738.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No