Information card for entry 7248694

Structure parameters

• Formula: C42 H54 Bi Br7 N4 O3 S3
• Calculated formula: C42 H54 Bi Br7 N4 O3 S3
• Title of publication: Thermal decomposition of DMSO or DMF solvates: an advanced method for obtaining new hybrid bismuth(III) halides
• Authors of publication: Dudko, Ekaterina M.; Buikin, Petr А.; Ilyukhin, Andrey; Korlyukov, Alexander; Dorovatovskii, Pavel; Simonenko, Nikolay P.; Kotov, Vitalii Yu.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 16.5194 ± 0.0009 Å
• b: 14.5925 ± 0.0009 Å
• c: 13.2748 ± 0.0007 Å
• α: 90°
• β: 125.29 ± 0.001°
• γ: 90°
• Cell volume: 2612 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No