Information card for entry 7240354

Structure parameters

• Formula: C12 H9 Bi Br2
• Calculated formula: C12 H9 Bi Br2
• Title of publication: Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.
• Authors of publication: Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 18
• Pages of publication: 10189 - 10211
• a: 7.5467 ± 0.0005 Å
• b: 9.2977 ± 0.0005 Å
• c: 18.6372 ± 0.0012 Å
• α: 90°
• β: 94.936 ± 0.006°
• γ: 90°
• Cell volume: 1302.87 ± 0.14 ų
• Cell temperature: 293 ± 7 K
• Ambient diffraction temperature: 293 ± 7 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: 0.0536
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No