Information card for entry 1572578

Structure parameters

• Formula: C42 H38 Br4 F4 Mn P2
• Calculated formula: C42 H38 Br4 F4 Mn P2
• SMILES: Br[Mn](Br)([Br-])[Br-].[P+](c1ccccc1)(CCCC[P+](c1ccccc1)(c1ccccc1)Cc1ccc(F)c(c1)F)(c1ccccc1)Cc1cc(F)c(F)cc1
• Title of publication: Bisphosphonium cation based metal halide glass scintillators with tunable melting points.
• Authors of publication: Luo, Jian-Bin; Wei, Jun-Hua; He, Zi-Lin; Chen, Jing-Hua; Peng, Qing-Peng; Zhang, Zhi-Zhong; Kuang, Dai-Bin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 16338 - 16346
• a: 13.6889 ± 0.0006 Å
• b: 16.4095 ± 0.0007 Å
• c: 18.7391 ± 0.0008 Å
• α: 90°
• β: 99.905 ± 0.001°
• γ: 90°
• Cell volume: 4146.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0437
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No