Information card for entry 4004060

Structure parameters

• Formula: C8 H20 Cl5 N2 Sb
• Calculated formula: C8 H20 Cl5 N2 Sb
• SMILES: [Sb]([Cl-])(Cl)(Cl)(Cl)[Cl-].[NH3+]C[C@H]1C[C@@H](C[NH3+])CCC1
• 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: 11.7848 ± 0.0002 Å
• b: 11.8754 ± 0.0002 Å
• c: 23.334 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3265.57 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No