Information card for entry 1572576

Structure parameters

• Formula: C45 H46 Br4 F4 Mn O P2
• Calculated formula: C45 H46 Br4 F4 Mn O P2
• SMILES: Br[Mn](Br)([Br-])[Br-].[P+](Cc1cccc(F)c1F)(c1ccccc1)(c1ccccc1)CCCCCC[P+](Cc1c(F)c(F)ccc1)(c1ccccc1)c1ccccc1.OC
• 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: 11.8477 ± 0.0003 Å
• b: 19.6629 ± 0.0004 Å
• c: 19.696 ± 0.0004 Å
• α: 90°
• β: 95.412 ± 0.002°
• γ: 90°
• Cell volume: 4567.93 ± 0.18 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No