Information card for entry 4325267

Structure parameters

• Formula: C29 H49 B Mn N8 O2
• Calculated formula: C29 H49 B Mn N8 O2
• SMILES: [Mn]123([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)(C#N)OC(=CC(=[O]3)C)C.[N+](CC)(CC)(CC)CC
• Title of publication: Synthesis and Characterization of Di- and Trivalent Pyrazolylborate β-Diketonates and Cyanometalates
• Authors of publication: Minao Tang; Dongfeng Li; Uma Prasad Mallik; Yuan-Zhu Zhang; Rodolphe Clérac; Gordon T. Yee; Myung-Hwan Whangbo; Amshumali Mungalimane; Stephen M. Holmes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5153 - 5164
• a: 11.4389 ± 0.0005 Å
• b: 22.3831 ± 0.001 Å
• c: 12.9427 ± 0.0006 Å
• α: 90°
• β: 92.026 ± 0.002°
• γ: 90°
• Cell volume: 3311.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.1113
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2374
• Weighted residual factors for all reflections included in the refinement: 0.2964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No