Information card for entry 7041610

Structure parameters

• Formula: C49 H38 B Cl2 F15 N2
• Calculated formula: C49 H38 B Cl2 F15 N2
• SMILES: n1(c2c(c([B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c1c1ccccc1)cccc2)Cc1ccccc1.[NH2+]1C(C)(C)CCCC1(C)C.C(Cl)Cl
• 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: 12.0562 ± 0.0013 Å
• b: 17.736 ± 0.002 Å
• c: 22.703 ± 0.003 Å
• α: 80.635 ± 0.003°
• β: 89.808 ± 0.003°
• γ: 72.952 ± 0.003°
• Cell volume: 4574.3 ± 0.9 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: 0.1568
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No