Information card for entry 4346056

Structure parameters

• Formula: C68 H75 B Mn N9 O2
• Calculated formula: C68 H75 B Mn N9 O2
• SMILES: [Mn]12(#N)(=C3N(CCN(CCN4C=1N(C=C4)c1c(cccc1C)C)CCN1C=2N(C=C1)c1c(cccc1C)C)C=CN3c1c(cccc1C)C)C#N.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.COCCOC
• Title of publication: Coordination-induced spin-state change in manganese(V) complexes: the electronic structure of manganese(V) nitrides.
• Authors of publication: Kropp, Henning; Scheurer, Andreas; Heinemann, Frank W.; Bendix, Jesper; Meyer, Karsten
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3562 - 3572
• a: 21.368 ± 0.003 Å
• b: 13.981 ± 0.0018 Å
• c: 21.408 ± 0.003 Å
• α: 90°
• β: 112.86 ± 0.002°
• γ: 90°
• Cell volume: 5893.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0618
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No