Information card for entry 1572573

Structure parameters

• Formula: C42 H42 Br4 Mn P2
• Calculated formula: C42 H42 Br4 Mn P2
• SMILES: C(CCC[P+](c1ccccc1)(c1ccccc1)Cc1ccccc1)[P+](c1ccccc1)(c1ccccc1)Cc1ccccc1.[Mn](Br)(Br)([Br-])[Br-]
• 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: 16.1667 ± 0.0007 Å
• b: 13.9159 ± 0.0005 Å
• c: 18.6147 ± 0.0008 Å
• α: 90°
• β: 106.908 ± 0.004°
• γ: 90°
• Cell volume: 4006.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No