Information card for entry 4348243

Structure parameters

• Formula: C53 H40 Mn4 N8 Na6 O58.5
• Calculated formula: C53 H40 Mn4 N8 Na6 O58.5
• SMILES: c12c3cc(N(=O)=O)cc1Cc1c4[O][Mn]567([N](Cc4cc(N(=O)=O)c1)(CC(=O)O6)CC(=O)O7)OC1=[O][Mn]4(O2)([OH2])[N](C3)(CC(=O)O[Mn]2367OC1=[O][Mn]18([OH2])[N](Cc9c(c(cc(c9)N(=O)=O)Cc9c(O7)c(cc(N(=O)=O)c9)C[N]3(CC(=O)O6)CC(=O)O2)O1)(CC(=O)O5)CC(=O)O8)CC(=O)O4.[Na+].O.O.O.O.C(O)C.CCO.CCO.O.O.O.[Na+].[Na+].O.O.O.[Na+].O.CCO.O.O.[Na+].O.O.O.[Na+].O.OCC.O.O.O
• Title of publication: A biomimetic photoelectrochemical device from a molecular heterometallic sodium‒manganese water splitting catalyst
• Authors of publication: Gan, C. R. Raymond; Liu, Zhaolin; Bai, Shi-Qiang; Tay, Siok Wei; Ge, Xiaoming; Wu, Ji-En; Hor, T. S. Andy
• Journal of publication: Inorg. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 705
• a: 20.236 ± 0.002 Å
• b: 26.324 ± 0.004 Å
• c: 16.58 ± 0.002 Å
• α: 90°
• β: 110.496 ± 0.003°
• γ: 90°
• Cell volume: 8272.9 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.246
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No