Information card for entry 4102685

Structure parameters

• Formula: C40 H7 B Cl2 D2 F25 N
• Calculated formula: C40 H9 B Cl2 F25 N
• SMILES: [B]1([n]2ccccc2)([C@H](C(=C([C@@H]1c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.ClCCl
• Title of publication: Dihydrogen Activation by Antiaromatic Pentaarylboroles
• Authors of publication: Cheng Fan; Lauren G. Mercier; Warren E. Piers; Heikki M. Tuononen; Masood Parvez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9604 - 9606
• a: 10.1608 ± 0.0001 Å
• b: 11.1669 ± 0.0001 Å
• c: 34.7339 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3941.07 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No