Information card for entry 1568566

Structure parameters

• Formula: C42 H60 B2 K2 O6
• Calculated formula: C42 H60 B2 K2 O6
• SMILES: B1(c2c(B(c3c1cccc3)c1c(cc(cc1C)C)C)cccc2)c1c(cc(cc1C)C)C.[K]1([O](C)CC[O]1C)[O](C)CC[O](C)[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: 9.5281 ± 0.0006 Å
• b: 11.0226 ± 0.0007 Å
• c: 11.2386 ± 0.0007 Å
• α: 102.796 ± 0.005°
• β: 97.883 ± 0.005°
• γ: 112.732 ± 0.005°
• Cell volume: 1028.54 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No