Information card for entry 7115279

Structure parameters

• Formula: C60 H74 B2 F3 N3 O3 S
• Calculated formula: C60 H74 B2 F3 N3 O3 S
• SMILES: n1(c2c([n+](c1[BH](C1=[N+](c3c(C(C)C)cccc3C(C)C)C(C)(CC1(CC)CC)C)OS(=O)(=O)C(F)(F)F)C(C)C)cccc2)C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: An efficient synthetic route to stable bis(carbene)borylenes [(L1)(L2)BH]
• Authors of publication: David A. Ruiz; Mohand Melaimi; Guy Bertrand
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7837
• a: 14.2524 ± 0.0005 Å
• b: 13.4771 ± 0.0005 Å
• c: 28.1965 ± 0.0009 Å
• α: 90°
• β: 91.722 ± 0.001°
• γ: 90°
• Cell volume: 5413.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.062
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No