Information card for entry 1564453

Structure parameters

• Formula: C72 H76 Cl4 Mn3 N12 O6
• Calculated formula: C72 H76 Cl4 Mn3 N12 O6
• SMILES: [Mn]12345([Mn]678(O1)(O2)[N](Cc1[n]6c2ccccc2cc1)(Cc1[n]7c2ccccc2cc1)Cc1[n]8c2ccccc2cc1)[N](Cc1[n]3c2ccccc2cc1)(Cc1[n]4c2ccccc2cc1)Cc1[n]5c2ccccc2cc1.[Mn](Cl)(Cl)([Cl-])[Cl-].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• 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: 14.6775 ± 0.0006 Å
• b: 26.3783 ± 0.0009 Å
• c: 18.137 ± 0.0008 Å
• α: 90°
• β: 90.448 ± 0.002°
• γ: 90°
• Cell volume: 7021.8 ± 0.5 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No