Information card for entry 7159331

Structure parameters

• Formula: C21 H37 B31 F6 N2 S3
• Calculated formula: C21 H37 B31 F6 N2 S3
• Title of publication: BODIPY derivatives modified with carborane clusters: synthesis, characterization and DFT studies.
• Authors of publication: Zaitsev, Andrei V.; Kiselev, Sergey S.; Smol'yakov, Alexander F.; Fedorov, Yury V.; Kononova, Elena G.; Borisov, Yurii A.; Ol'shevskaya, Valentina A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 4084 - 4094
• a: 12.4978 ± 0.0004 Å
• b: 12.7398 ± 0.0004 Å
• c: 26.8939 ± 0.0008 Å
• α: 89.765 ± 0.002°
• β: 78.137 ± 0.002°
• γ: 89.937 ± 0.002°
• Cell volume: 4190.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.2832
• Weighted residual factors for all reflections included in the refinement: 0.287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No