Information card for entry 7060960

Structure parameters

• Formula: C18 H18 Bi I5 N2
• Calculated formula: C18 H18 Bi I5 N2
• Title of publication: Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx]
• Authors of publication: Kotov, Vitalii Yu.; Buikin, Pert A.; Ilyukhin, Andrey B.; Korlyukov, Alexander A.; Dorovatovskii, Pavel V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 18349 - 18357
• a: 13.1552 ± 0.0019 Å
• b: 13.1552 ± 0.0019 Å
• c: 14.799 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2561.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.79312 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No