Information card for entry 7218320

Structure parameters

• Chemical name: DW-10-7 (3-pyridyl)-CONH-(CH2)8-NHCO-(3-pyridyl), I-(CF2)2-I
• Formula: C22 H26 F4 I2 N4 O2
• Calculated formula: C22 H26 F4 I2 N4 O2
• SMILES: c1c(C(=O)NCCCCCCCCNC(=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: 5.0587 ± 0.0004 Å
• b: 5.0974 ± 0.0004 Å
• c: 24.1635 ± 0.0019 Å
• α: 84.859 ± 0.002°
• β: 84.33 ± 0.002°
• γ: 88.194 ± 0.002°
• Cell volume: 617.38 ± 0.08 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: 0.0235
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No