Information card for entry 7115825

Structure parameters

• Formula: C82 H99 B2 Mn2 N9 O4
• Calculated formula: C82 H99 B2 Mn2 N9 O4
• SMILES: [Mn]1234(Oc5ccc(O[Mn]678(Oc9ccc(O1)cc9)[NH]1CC[NH]6CCC[NH]7CC[NH]8CCC1)cc5)[NH]1CC[NH]2CCC[NH]3CC[NH]4CCC1.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and crystal structure of a dinuclear, monomeric MnIIp-semiquinonato complex
• Authors of publication: Harutaka Nakamori; Takahiro Matsumoto; Takeshi Yatabe; Ki-Seok Yoon; Hidetaka Nakai; Seiji Ogo
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13059
• a: 12.008 ± 0.003 Å
• b: 17.075 ± 0.004 Å
• c: 19.383 ± 0.004 Å
• α: 107.067 ± 0.002°
• β: 98.65 ± 0.002°
• γ: 100.975 ± 0.002°
• Cell volume: 3638.5 ± 1.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1483
• 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