Information card for entry 7122096

Structure parameters

• Formula: C8 H12 Br N
• Calculated formula: C8 H12 Br N
• Title of publication: Unexpected behaviour in derivatives of Barluenga's reagent, Hal(Coll)₂X (Coll = 2,4,6-trimethyl pyridine, collidine; Hal = I, Br; X = PF₆, ClO₄ & BF₄).
• Authors of publication: Morgan, Lewis C. F.; Kim, Yejin; Blandy, Jack N.; Murray, Claire A.; Christensen, Kirsten E.; Thompson, Amber L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 70
• Pages of publication: 9849 - 9852
• a: 8.6217 ± 0.0006 Å
• b: 14.9357 ± 0.0009 Å
• c: 6.8943 ± 0.0004 Å
• α: 90°
• β: 90.007 ± 0.005°
• γ: 90°
• Cell volume: 887.79 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No