Information card for entry 7046287

Structure parameters

• Formula: C9 H12 Bi2 I9 N3 S3
• Calculated formula: C9.0012 H12 Bi2 I9 N3.0004 S3
• 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: 9.8257 ± 0.0002 Å
• b: 14.6666 ± 0.0003 Å
• c: 23.2957 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3357.13 ± 0.11 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 6
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No