Information card for entry 1568570

Structure parameters

• Formula: C48 H64 B2 K2 O6
• Calculated formula: C48 H64 B2 K2 O6
• SMILES: [B]12(c3c([B](c4c1cccc4)(c1c2cccc1)c1c(cc(cc1C)C)C)cccc3)c1c(cc(cc1C)C)C.[K]12([O](C)CC[O]1C)[O](C)CC[O]2C.[K]1[O](C)CC[O]1C
• Title of publication: Synthesis, bridgehead functionalization, and photoisomerization of 9,10-diboratatriptycene dianions.
• Authors of publication: Prey, Sven E.; Gilmer, Jannik; Teichmann, Samira V.; Čaić, Luis; Wenisch, Mischa; Bolte, Michael; Virovets, Alexander; Lerner, Hans-Wolfram; Fantuzzi, Felipe; Wagner, Matthias
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5316 - 5322
• a: 9.451 ± 0.0003 Å
• b: 27.0259 ± 0.0012 Å
• c: 18.235 ± 0.0007 Å
• α: 90°
• β: 102.177 ± 0.003°
• γ: 90°
• Cell volume: 4552.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No