Information card for entry 4516407

Structure parameters

• Formula: C37 H23 Cl9 D3 N O4
• Calculated formula: C37 H23 Cl9 D3 N O4
• SMILES: O=C1N(C(=O)[C@H]2C3c4c(cc5ccccc5c4)C(c4c3cc3ccccc3c4)[C@@H]12)c1c(cc(cc1)C(=O)O)C.ClC(Cl)(Cl)[2H].ClC(Cl)(Cl)[2H].ClC(Cl)(Cl)[2H]
• 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: 9.8055 ± 0.001 Å
• b: 13.4551 ± 0.0013 Å
• c: 15.5005 ± 0.0015 Å
• α: 67.404 ± 0.002°
• β: 88.581 ± 0.002°
• γ: 83.35 ± 0.002°
• Cell volume: 1874.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1527
• 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: No
• Has Fobs: No