Information card for entry 7218323

Structure parameters

• Chemical name: DW-8-7 (3-pyridyl)-CONH-(CH2)6-NHCO-(3-pyridyl), I-(CF2)2-I
• Formula: C20 H22 F4 I2 N4 O2
• Calculated formula: C20 H22 F4 I2 N4 O2
• SMILES: c1c(C(=O)NCCCCCCNC(=O)c2cnccc2)cccn1.C(F)(F)(I)C(I)(F)F
• 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: 5.0593 ± 0.0007 Å
• b: 5.0774 ± 0.0007 Å
• c: 22.229 ± 0.003 Å
• α: 94.513 ± 0.005°
• β: 91.986 ± 0.004°
• γ: 91.522 ± 0.004°
• Cell volume: 568.66 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0259
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No