Information card for entry 1564452

Structure parameters

• Formula: C62 H54 Cl2 Mn2 N18 O10
• Calculated formula: C62 H54 Cl2 Mn2 N18 O10
• SMILES: C1c2cnc3ccccc3[n]2[Mn]2345([N]1(Cc1[n]3c3ccccc3nc1)Cc1[n]2c2ccccc2nc1)O[Mn]1235([N](Cc5cnc6ccccc6[n]15)(Cc1[n]2c2ccccc2nc1)Cc1[n]3c2ccccc2nc1)O4.N#CC.N#CC.[O-]Cl(=O)(=O)=O.N#CC.N#CC.[O-]Cl(=O)(=O)=O
• Title of publication: Conversion of (µ-OH)2Mn2(II,II) complex to (µ-O)2Mn2(III,III) core supported by a quinoxaline-based tetranitrogen ligand
• Authors of publication: Mikata, Yuji; Murakami, Kana; Ochi, Ayaka; Nakagaki, Fumie; Naito, Kyoko; Matsumoto, Arimasa; Mitsuhashi, Ryoji; Mikuriya, Masahiro
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 509
• Pages of publication: 119688
• a: 16.9363 ± 0.0017 Å
• b: 14.7356 ± 0.0015 Å
• c: 24.274 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6058 ± 1.1 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No