Information card for entry 7046288

Structure parameters

• Formula: C3 H5 Bi I4 N2 S
• Calculated formula: C3 H5 Bi I4 N2 S
• Title of publication: Extending lead-free hybrid photovoltaic materials to new structures: thiazolium, aminothiazolium and imidazolium iodobismuthates.
• Authors of publication: Li, Tianyue; Wang, Qifei; Nichol, Gary S.; Morrison, Carole A.; Han, Hongwei; Hu, Yue; Robertson, Neil
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 20
• Pages of publication: 7050 - 7058
• a: 18.5429 ± 0.0004 Å
• b: 7.53048 ± 0.00019 Å
• c: 19.1421 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2672.94 ± 0.12 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No