Information card for entry 7218331

Structure parameters

• Chemical name: DW-3-9 (3-pyridyl)-CONH-(CH2)2-NHCO-(3-pyridyl), I-(CF2)6-I
• Formula: C20 H14 F12 I2 N4 O2
• Calculated formula: C20 H14 F12 I2 N4 O2
• SMILES: IC(C(C(F)(F)C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F.c1c(cccn1)C(=O)NCCNC(=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: 13.7352 ± 0.0008 Å
• b: 9.3958 ± 0.0005 Å
• c: 9.8519 ± 0.0006 Å
• α: 90°
• β: 103.888 ± 0.002°
• γ: 90°
• Cell volume: 1234.25 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0242
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No