Information card for entry 4127234

Structure parameters

• Formula: C59 H86 B K N6 O7
• Calculated formula: C59 H86 B K N6 O7
• SMILES: [K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O=C(N(c1ccc(cc1)C)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[N-]c1ccc(cc1)C
• Title of publication: An Acid-Free Anionic Oxoborane Isoelectronic with Carbonyl: Facile Access and Transfer of a Terminal B═O Double Bond.
• Authors of publication: Loh, Ying Kai; Porteous, Kieran; Fuentes, M Ángeles; Do, Dinh Cao Huan; Hicks, Jamie; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 20
• Pages of publication: 8073 - 8077
• a: 12.2444 ± 0.0001 Å
• b: 15.9465 ± 0.0002 Å
• c: 30.3954 ± 0.0003 Å
• α: 90°
• β: 92.74 ± 0.001°
• γ: 90°
• Cell volume: 5928.08 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0507
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No