Information card for entry 1564450

Structure parameters

• Formula: C48 H56 Cl2 Mn2 N14 O10
• Calculated formula: C48 H56 Cl2 Mn2 N14 O10
• SMILES: C1C[N]2(Cc3[n](c4ccccc4nc3)[Mn]342([N]1(Cc1cnc2ccccc2[n]31)C)[OH][Mn]123([N](CC[N]1(Cc1[n]3c3ccccc3nc1)C)(Cc1cnc3ccccc3[n]21)C)[OH]4)C.N#CC.[O-]Cl(=O)(=O)=O.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: 18.612 ± 0.005 Å
• b: 14.332 ± 0.004 Å
• c: 19.499 ± 0.005 Å
• α: 90°
• β: 90.04 ± 0.003°
• γ: 90°
• Cell volume: 5201 ± 2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0699
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No