Information card for entry 4132084

Structure parameters

• Common name: GEP7 phase 2
• Formula: C22 H6 Br2 F14 N2 O4
• Calculated formula: C22 H6 Br2 F14 N2 O4
• SMILES: C(CN1C(=O)c2c3c4c(C(=O)N(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)c4cc2Br)c(Br)cc3C1=O)(F)(C(F)(C(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: 12.0361 ± 0.0009 Å
• b: 16.7027 ± 0.0012 Å
• c: 5.9578 ± 0.0005 Å
• α: 90°
• β: 104.27 ± 0.004°
• γ: 90°
• Cell volume: 1160.77 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No