Information card for entry 2243887

Structure parameters

• Chemical name: Tris(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-<i>a</i>]azepin-1-ium) tri-μ~2~-iodido-bis[triiodidobismuth(III)]
• Formula: C27 H51 Bi2 I9 N6
• Calculated formula: C27 H51 Bi2 I9 N6
• Title of publication: Crystal structure of (C~9~H~17~N~2~)~3~[Bi~2~I~9~]
• Authors of publication: James, Zoe; Cai, Yunhe; Vaqueiro, Paz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 19.259 ± 0.0009 Å
• b: 12.5734 ± 0.0003 Å
• c: 21.6767 ± 0.0009 Å
• α: 90°
• β: 115.861 ± 0.005°
• γ: 90°
• Cell volume: 4723.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes