Information card for entry 4316678

Structure parameters

• Formula: As2 Cs6 P6 Se18
• Calculated formula: As2 Cs6 P6 Se18
• SMILES: P1(=[Se])([Se-])[Se][As]2([Se]P1(=[Se])[Se]2)[Se]P(=[Se])(P([Se][As]12[Se]P(P(=[Se])([Se]1)[Se]2)(=[Se])[Se-])(=[Se])[Se-])[Se-].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
• Title of publication: Arsenic-Containing Chalcophosphate Molecular Anions
• Authors of publication: Collin D. Morris; Mercouri G. Kanatzidis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9049 - 9054
• a: 19.5759 ± 0.0016 Å
• b: 7.9206 ± 0.0006 Å
• c: 13.0553 ± 0.0009 Å
• α: 90°
• β: 101.914 ± 0.006°
• γ: 90°
• Cell volume: 1980.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No