Information card for entry 4118569

Structure parameters

• Formula: C95 H72 N4 O9
• Calculated formula: C95 H72 N4 O9
• Title of publication: Do Deuteriums Form Stronger CH-π Interactions?
• Authors of publication: Chen Zhao; Robert M. Parrish; Mark D. Smith; Perry J. Pellechia; C. David Sherrill; Ken D. Shimizu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14306 - 14309
• a: 11.9615 ± 0.0005 Å
• b: 27.1593 ± 0.0012 Å
• c: 22.5319 ± 0.001 Å
• α: 90°
• β: 100.653 ± 0.001°
• γ: 90°
• Cell volume: 7193.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No