Information card for entry 7159332

Structure parameters

• Formula: C19 H26 B21 F7 N2 S2
• Calculated formula: C19 H26 B21 F7 N2 S2
• SMILES: S(c1n2c(cc1)C(=c1[n](c(S[B]3456[BH]789[CH]%10%11%12[BH]%1368[BH]685[CH]5%14%15[BH]%1646[BH]437[BH]39%11[BH]%105([BH]%14%1643)[BH]%12%138%15)cc1)[B]2(F)F)c1c(F)c(F)c(F)c(F)c1F)[B]1234[BH]567[BH]891[CH]1%10%11[BH]%1228[BH]283[CH]3%13%14[BH]452[BH]273[BH]691[BH]%11%142[BH]%10%128%13
• 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: 12.5301 ± 0.0003 Å
• b: 40.7622 ± 0.0009 Å
• c: 12.8513 ± 0.0003 Å
• α: 90°
• β: 90.024 ± 0.001°
• γ: 90°
• Cell volume: 6563.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.2916
• Weighted residual factors for all reflections included in the refinement: 0.2928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No