Information card for entry 1561064

Structure parameters

• Formula: As7 Ba2 I
• Calculated formula: As7 Ba2 I
• SMILES: [I-].[Ba+2].[Ba+2].[As]12[As][As]3[As][As]1[As]2[As]3
• Title of publication: Eu2P7X and Ba2As7X (X = Br, I): Chiral double-Zintl salts containing heptapnictotricyclane clusters
• Authors of publication: Dolyniuk, Juli-Anna; Lee, Shannon; Tran, Nhon; Wang, Jian; Wang, Lin-Lin; Kovnir, Kirill
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 263
• Pages of publication: 195 - 202
• a: 10.5584 ± 0.0009 Å
• b: 10.5584 ± 0.0009 Å
• c: 10.5584 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1177.05 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No