Information card for entry 4517652

Structure parameters

• Formula: C72 H60 Cl5 N2 P4 Sb
• Calculated formula: C72 H60 Cl5 N2 P4 Sb
• SMILES: [Sb](Cl)([Cl-])(Cl)(Cl)[Cl-].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Highly Stable Organic Antimony Halide Crystals for X-ray Scintillation
• Authors of publication: He, Qingquan; Zhou, Chenkun; Xu, Liangjin; Lee, Sujin; Lin, Xinsong; Neu, Jennifer; Worku, Michael; Chaaban, Maya; Ma, Biwu
• Journal of publication: ACS Materials Letters
• Year of publication: 2020
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 633 - 638
• a: 11.0421 ± 0.0002 Å
• b: 24.1416 ± 0.0004 Å
• c: 24.0743 ± 0.0004 Å
• α: 90°
• β: 90.606 ± 0.001°
• γ: 90°
• Cell volume: 6417.22 ± 0.19 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No