Information card for entry 7062219

Structure parameters

• Formula: C14 H18 Bi Br4.39 I0.61 N2
• Calculated formula: C14 H18 Bi Br4.3886 I0.6114 N2
• Title of publication: Unusual isostructural Br/I substitution effect on the crystal structure and optical properties of hybrid halobismuthates
• Authors of publication: Kotov, Vitalii Yu.; Lunkov, Ivan S.; Buikin, Petr A.; Kottsov, Sergey Yu.; Korlyukov, Alexander A.; Rudenko, Alexander Yu.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 2666 - 2672
• a: 12.0767 ± 0.0008 Å
• b: 11.548 ± 0.0009 Å
• c: 14.9324 ± 0.001 Å
• α: 90°
• β: 92.349 ± 0.003°
• γ: 90°
• Cell volume: 2080.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No