Information card for entry 7219294

Structure parameters

• Formula: C12 H26 Br Cl3 Mn N2
• Calculated formula: C12 H26 Br Cl3 Mn N2
• Title of publication: Novel pure Pnma-P212121 ferroelastic phase transition of 1,4-diisopropyl-1,4-diazonia-bicyclo[2.2.2]octane tetra-chlorobromo-M(II) (M=Mn and Co)
• Authors of publication: chen, lizhuang; Huang, Deng-Deng; Pan, Qi-Jian; Ge, Jia-Zhen
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 13.778 ± 0.003 Å
• b: 10.235 ± 0.002 Å
• c: 13.238 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1866.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.49
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No