Information card for entry 4346057

Structure parameters

• Formula: C68 H75 B Mn N9 O S
• Calculated formula: C68 H75 B Mn N9 O S
• SMILES: [Mn]12(#N)(N=C=S)=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.CCOCC
• 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: 18.115 ± 0.003 Å
• b: 13.651 ± 0.0009 Å
• c: 23.89 ± 0.004 Å
• α: 90°
• β: 93.514 ± 0.016°
• γ: 90°
• Cell volume: 5896.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No