Information card for entry 7202415

Structure parameters

• Chemical name: (pyridine-3,5-COOH) (2-AcNH-pyr)2, (1,4-I2-F4-benzene)2
• Formula: C33 H21 F8 I4 N5 O6
• Calculated formula: C33 H21 F8 I4 N5 O6
• SMILES: c1(c(c(c(c(c1F)F)I)F)F)I.c1c(cc(cn1)C(=O)O)C(=O)O.c1(ccccn1)NC(=O)C.c1(c(c(c(c(c1F)F)I)F)F)I.c1(ccccn1)NC(=O)C
• Title of publication: Ten years of co-crystal synthesis; the good, the bad, and the ugly
• Authors of publication: Aakeröy, Christer B.; Desper, John; Fasulo, Meg; Hussain, Izhar; Levin, Brock; Schultheiss, Nate
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1816
• a: 30.345 ± 0.002 Å
• b: 4.1878 ± 0.0003 Å
• c: 16.6946 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No