Information card for entry 7062220

Structure parameters

• Formula: C14 H18 Bi Br4.06 I0.94 N2
• Calculated formula: C14 H18 Bi Br4.0567 I0.9433 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: 12.1086 ± 0.0004 Å
• b: 11.5295 ± 0.0004 Å
• c: 15.0033 ± 0.0006 Å
• α: 90°
• β: 92.44 ± 0.002°
• γ: 90°
• Cell volume: 2092.65 ± 0.13 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: 0.0608
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No