Information card for entry 1543426

Structure parameters

• Formula: C44 H48 B Mn N7 O0.5
• Calculated formula: C44 H48 B Mn N7 O0.5
• SMILES: [Mn]12(#N)=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C.O1CCCC1
• Title of publication: A Low Spin Manganese(IV) Nitride Single Molecule Magnet.
• Authors of publication: Ding, Mei; Cutsail, 3rd, George E; Aravena, Daniel; Amoza, Martín; Rouzières, Mathieu; Dechambenoit, Pierre; Losovyj, Yaroslav; Pink, Maren; Ruiz, Eliseo; Clérac, Rodolphe; Smith, Jeremy M.
• Journal of publication: Chemical science
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 6132 - 6140
• a: 24.9817 ± 0.0018 Å
• b: 11.9639 ± 0.0009 Å
• c: 26.6933 ± 0.0019 Å
• α: 90°
• β: 95.7654 ± 0.0013°
• γ: 90°
• Cell volume: 7937.7 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No