Information card for entry 7218328

Structure parameters

• Chemical name: DW-6-9 (3-pyridyl)-COHN-(CH2)4-NHCO-(3-pyridyl), I-(CF2)6-I
• Formula: C22 H18 F12 I2 N4 O2
• Calculated formula: C22 H18 F12 I2 N4 O2
• SMILES: IC(C(C(F)(C(C(C(I)(F)F)(F)F)(F)F)F)(F)F)(F)F.c1ncccc1C(=O)NCCCCNC(=O)c1cnccc1
• Title of publication: Halogen-bond driven co-crystallization of potential anti-cancer compounds: a structural study
• Authors of publication: Aakeröy, Christer B.; Welideniya, Dhanushi; Desper, John; Moore, Curtis
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 10203
• a: 49.953 ± 0.003 Å
• b: 5.5707 ± 0.0003 Å
• c: 9.7257 ± 0.0006 Å
• α: 90°
• β: 95.234 ± 0.002°
• γ: 90°
• Cell volume: 2695.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No