Information card for entry 4132080

Structure parameters

• Formula: C24 H24 Cl2 N2 O4
• Calculated formula: C24 H24 Cl2 N2 O4
• SMILES: c1(cc2C(=O)N(CCCCC)C(=O)c3c2c2c(cc3Cl)C(=O)N(c(=O)c12)CCCCC)Cl
• Title of publication: Presence of Short Intermolecular Contacts Screens for Kinetic Stability in Packing Polymorphs.
• Authors of publication: Purdum, Geoffrey E.; Telesz, Nicholas G.; Jarolimek, Karol; Ryno, Sean M.; Gessner, Thomas; Davy, Nicholas C.; Petty, 2nd, Anthony J; Zhen, Yonggang; Shu, Ying; Facchetti, Antonio; Collis, Gavin E.; Hu, Wenping; Wu, Chao; Anthony, John E.; Weitz, R. Thomas; Risko, Chad; Loo, Yueh-Lin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7519 - 7525
• a: 5.0689 ± 0.0001 Å
• b: 35.6007 ± 0.0008 Å
• c: 6.3931 ± 0.0002 Å
• α: 90°
• β: 110.04 ± 0.001°
• γ: 90°
• Cell volume: 1083.82 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No