Information card for entry 7122101

Structure parameters

• Formula: C16 H22 Br Cl N2 O4
• Calculated formula: C16 H22 Br Cl N2 O4
• 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: 28.8168 ± 0.001 Å
• b: 8.5588 ± 0.0002 Å
• c: 15.2931 ± 0.0005 Å
• α: 90°
• β: 102.549 ± 0.003°
• γ: 90°
• Cell volume: 3681.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.1504
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9978
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No