Information card for entry 7713466

Structure parameters

• Formula: C6 H22 B9 N O2
• Calculated formula: C6 H22 B9 N O2
• SMILES: O([B]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]859[CH]%15([CH]%12%14[BH]3%13[BH]16%10%11)[BH]278[H]4)CCOCC[NH3+]
• 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: 7.2707 ± 0.0005 Å
• b: 12.9592 ± 0.0008 Å
• c: 14.6368 ± 0.0011 Å
• α: 90°
• β: 100.184 ± 0.003°
• γ: 90°
• Cell volume: 1357.39 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No