Information card for entry 4118568

Structure parameters

• Formula: C40 H24 D3 N O3
• Calculated formula: C40 H27 N O3
• SMILES: C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1)C)c1ccccc1
• 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: 9.174 ± 0.0005 Å
• b: 11.6435 ± 0.0007 Å
• c: 14.04 ± 0.0008 Å
• α: 97.747 ± 0.001°
• β: 90.571 ± 0.001°
• γ: 110.556 ± 0.001°
• Cell volume: 1388.76 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No