Information card for entry 4004059

Structure parameters

• Formula: C20 H32 Cl5 N2 Sb
• Calculated formula: C20 H32 Cl5 N2 Sb
• SMILES: [Sb]([Cl-])([Cl-])(Cl)(Cl)Cl.[N+](Cc1ccccc1)(C)(C)C.[N+](Cc1ccccc1)(C)(C)C
• Title of publication: Machine Learning Analysis and Discovery of Zero-Dimensional ns2 Metal Halides toward Enhanced Photoluminescence Quantum Yield
• Authors of publication: Molokeev, Maxim S.; Su, Binbin; Aleksandrovsky, Aleksandr S.; Golovnev, Nicolay N.; Plyaskin, Mikhail E.; Xia, Zhiguo
• Journal of publication: Chemistry of Materials
• Year of publication: 2022
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 537 - 546
• a: 18.4709 ± 0.0005 Å
• b: 9.53635 ± 0.00016 Å
• c: 18.6873 ± 0.0005 Å
• α: 90°
• β: 114.223 ± 0.003°
• γ: 90°
• Cell volume: 3001.86 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No