Information card for entry 4346054

Structure parameters

• Formula: C91 H91 B2 Mn N10
• Calculated formula: C91 H91 B2 Mn N10
• SMILES: [Mn]123([N](CCN4C=1N(C=C4)c1c(cccc1C)C)(CCN1C=2N(C=C1)c1c(cccc1C)C)CCN1C=3N(C=C1)c1c(cccc1C)C)(#N)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• 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: 14.6907 ± 0.001 Å
• b: 16.9358 ± 0.0013 Å
• c: 29.684 ± 0.002 Å
• α: 90°
• β: 96.849 ± 0.001°
• γ: 90°
• Cell volume: 7332.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No