Information card for entry 4118643

Structure parameters

• Formula: C65 H68 B Mn N11
• Calculated formula: C65 H68 B Mn N11
• SMILES: [Mn]12(N=N#N)=C3N(CCN(CCN4C=1N(C=C4)c1c(cccc1C)C)CCN1C=2N(C=C1)c1c(cccc1C)C)C=CN3c1c(cccc1C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Manganese Nitride Complexes in Oxidation States III, IV, and V: Synthesis and Electronic Structure
• Authors of publication: Henning Kropp; Amanda E. King; Marat M. Khusniyarov; Frank W. Heinemann; Kyle M. Lancaster; Serena DeBeer; Eckhard Bill; Karsten Meyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15538 - 15544
• a: 17.704 ± 0.003 Å
• b: 17.886 ± 0.002 Å
• c: 18.825 ± 0.003 Å
• α: 90°
• β: 100.905 ± 0.015°
• γ: 90°
• Cell volume: 5853.4 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1334
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No