Information card for entry 4516397

Structure parameters

• Formula: C31.5 H22 Br Cl1.5 D0.5 N O3
• Calculated formula: C31.4995 H22.4995 Br Cl1.4985 N O3
• Title of publication: Correlation between Solid-State and Solution Conformational Ratios in a Series of N-(o-Tolyl)Succinimide Molecular Rotors
• Authors of publication: Li, Ping; Hwang, Jungwun; Maier, Josef M.; Zhao, Chen; Kaborda, Darya V.; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3561
• a: 11.0251 ± 0.0016 Å
• b: 11.979 ± 0.0018 Å
• c: 12.0044 ± 0.0018 Å
• α: 81.529 ± 0.003°
• β: 63.707 ± 0.003°
• γ: 71.683 ± 0.003°
• Cell volume: 1349.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No