Information card for entry 4328486

Structure parameters

• Formula: C39 H16 B F12 N6 Tl
• Calculated formula: C39 H16 B F12 N6 Tl
• SMILES: c1(c2c(c(c(c(c2F)F)F)F)n2[n]1[Tl]1[n]3c(c4c(c(c(c(c4F)F)F)F)n3[BH]2n2c3c(c(c4ccccc4)[n]12)c(c(c(c3F)F)F)F)c1ccccc1)c1ccccc1
• Title of publication: Highly Fluorinated Aryl-Substituted Tris(indazolyl)borate Thallium Complexes: Diverse Regiochemistry at the B-N Bond
• Authors of publication: Wilfried-Solo Ojo; Kane Jacob; Emmanuelle Despagnet-Ayoub; Bianca K. Muñoz; Sergio Gonell; Laure Vendier; Viet-Hoang Nguyen; Michel Etienne
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2893 - 2901
• a: 11.937 ± 0.0006 Å
• b: 11.961 ± 0.0006 Å
• c: 14.406 ± 0.0007 Å
• α: 104.02 ± 0.004°
• β: 110.394 ± 0.004°
• γ: 103.113 ± 0.004°
• Cell volume: 1757.51 ± 0.18 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No