Information card for entry 7060959

Structure parameters

• Formula: C39 H39 Bi I9 N3
• Calculated formula: C39 H39 Bi I9 N3
• SMILES: [Bi](I)(I)([I-])(I)([I-])[I-].ICc1ccc(C[n+]2ccccc2)cc1.ICc1ccc(C[n+]2ccccc2)cc1.ICc1ccc(C[n+]2ccccc2)cc1
• 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: 9.66 ± 0.0019 Å
• b: 11.24 ± 0.002 Å
• c: 12.28 ± 0.002 Å
• α: 100.32 ± 0.03°
• β: 90.33 ± 0.03°
• γ: 113.41 ± 0.03°
• Cell volume: 1199.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.79312 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No