Information card for entry 7713465

Structure parameters

• Formula: C6 H19 B9 O2
• Calculated formula: C6 H19 B9 O2
• SMILES: [O]1([B]2345[BH2]67([CH]89[CH]%10%11[BH]%122[BH]2%13%11[BH]%118%10[BH]879[BH]736[BH]4%122[BH]%13%1187)[H]5)CCOCC1
• Title of publication: Switchable Cyclopalladation of Substrates Containing Two Directing Groups: on the Way to Non-symmetrical [2.2]-Dipalladaparacyclophanes
• Authors of publication: Korábková, Tereza; Bartáček, Jan; Marek, Lukáš; Hanusek, Jiri; R°užička, Aleš; Váňa, Jiří
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.494 ± 0.003 Å
• b: 11.359 ± 0.005 Å
• c: 13.096 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1263.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No