Information card for entry 4515474

Structure parameters

• Formula: C45.67 H35.35 Cl3.35 N2 O2
• Calculated formula: C45.675 H35.3508 Cl3.35 N2 O2
• Title of publication: Merging π-Acid and Pd Catalysis: Dearomatizing Spirocyclization/Cross-Coupling Cascade Reactions of Alkyne-Tethered Aromatics
• Authors of publication: Ho, Hon Eong; Stephens, Thomas C.; Payne, Thomas J.; O’Brien, Peter; Taylor, Richard J. K.; Unsworth, William P.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 504
• a: 7.38319 ± 0.0001 Å
• b: 26.3138 ± 0.0004 Å
• c: 19.6731 ± 0.0003 Å
• α: 90°
• β: 93.6518 ± 0.0013°
• γ: 90°
• Cell volume: 3814.33 ± 0.1 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No