Information card for entry 7041609

Structure parameters

• Formula: C40 H17 B Cl2 F15 N
• Calculated formula: C39 H15 B F15 N
• SMILES: [B-](c1c2ccccc2c[n+](c1c1ccccc1)c1ccccc1)(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
• Title of publication: Borane-catalyzed indole synthesis through intramolecular hydroamination.
• Authors of publication: Tussing, Sebastian; Ohland, Miriam; Wicker, Garrit; Flörke, Ulrich; Paradies, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 1539 - 1545
• a: 13.159 ± 0.003 Å
• b: 16.58 ± 0.004 Å
• c: 17.399 ± 0.004 Å
• α: 97.328 ± 0.006°
• β: 99.478 ± 0.005°
• γ: 93.143 ± 0.006°
• Cell volume: 3702.5 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.1797
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No