Information card for entry 4132082

Structure parameters

• Formula: C22 H6 Br2 F14 N2 O4
• Calculated formula: C22 H6 Br2 F14 N2 O4
• SMILES: C(C(C(CN1C(=O)c2cc(c3c4c2c(c(Br)cc4C(=O)N(CC(C(C(F)(F)F)(F)F)(F)F)C3=O)C1=O)Br)(F)F)(F)F)(F)(F)F
• 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: 5.1899 ± 0.0003 Å
• b: 6.6276 ± 0.0004 Å
• c: 18.7943 ± 0.0011 Å
• α: 94.542 ± 0.001°
• β: 95.57 ± 0.001°
• γ: 108.608 ± 0.001°
• Cell volume: 605.6 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0329
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No