Information card for entry 4129607

Structure parameters

• Formula: C47 H46.5 N5.5 O6
• Calculated formula: C47 H46.5 N5.5 O6
• Title of publication: Substituent Effects in CH Hydrogen Bond Interactions: Linear Free Energy Relationships and Influence of Anions.
• Authors of publication: Tresca, Blakely W.; Hansen, Ryan J.; Chau, Calvin V.; Hay, Benjamin P.; Zakharov, Lev N.; Haley, Michael M.; Johnson, Darren W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 47
• Pages of publication: 14959 - 14967
• a: 16.7165 ± 0.0016 Å
• b: 9.0824 ± 0.0008 Å
• c: 29.495 ± 0.003 Å
• α: 90°
• β: 101.756 ± 0.007°
• γ: 90°
• Cell volume: 4384.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.284
• Weighted residual factors for all reflections included in the refinement: 0.3018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No