Information card for entry 4104728

Structure parameters

• Formula: Al3 Br2 Cl12 S8 Sb7
• Calculated formula: Al3 Br2 Cl12 S8 Sb7
• SMILES: [Sb]12([S]3[Sb](Br)S[Sb]4S[Sb]3[S]14)[S]1[Sb]3S[Sb](Br)[S]2[Sb]1S3.[Al](Cl)(Cl)(Cl)[Cl-].[Al](Cl)(Cl)(Cl)[Cl-].[Al](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Chalcogenide Chemistry in Ionic Liquids: Nonlinear Optical Wave-Mixing Properties of the Double-Cubane Compound [Sb7S8Br2](AlCl4)3
• Authors of publication: Qichun Zhang; In Chung; Joon I. Jang; John B. Ketterson; Mercouri G. Kanatzidis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9896 - 9897
• a: 11.989 ± 0.002 Å
• b: 16.896 ± 0.003 Å
• c: 17.378 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3520.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No