Information card for entry 4118645

Structure parameters

• Formula: C57 H63 F12 Mn N8 P2
• Calculated formula: C57 H63 F12 Mn N8 P2
• SMILES: C1CN2C(N(C=C2)c2c(cccc2C)C)=[Mn]23([N]1(CCN1C=2N(C=C1)c1c(cccc1C)C)CCN1C=3N(C=C1)c1c(cccc1C)C)#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1ccccc1.c1ccccc1.c1ccccc1
• 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: 17.9947 ± 0.0018 Å
• b: 17.9947 ± 0.0018 Å
• c: 17.9947 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5826.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No