Information card for entry 8000521

Structure parameters

• Formula: C9 H27 Cl5 N3 O Sb
• Calculated formula: C9 H27 Cl5 N3 O Sb
• SMILES: [Sb](Cl)(Cl)([Cl-])([Cl-])Cl.O=CN(C)C.[NH+](C)(C)C.[NH+](C)(C)C
• Title of publication: Self-Trapped Exciton Emission in a Zero-Dimensional (TMA)₂SbCl₅·DMF Single Crystal and Molecular Dynamics Simulation of Structural Stability.
• Authors of publication: Wei, Qilin; Chang, Tong; Zeng, Ruosheng; Cao, Sheng; Zhao, Jialong; Han, Xinxin; Wang, Lishuang; Zou, Bingsuo
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2021
• Pages of publication: 7091 - 7099
• a: 9.1372 ± 0.0003 Å
• b: 17.9515 ± 0.0007 Å
• c: 12.0858 ± 0.0005 Å
• α: 90°
• β: 90.47 ± 0.001°
• γ: 90°
• Cell volume: 1982.32 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0275
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No