Information card for entry 7218327

Structure parameters

• Formula: C20 H18 F8 I2 N4 O2
• Calculated formula: C20 H18 F8 I2 N4 O2
• SMILES: c1c(C(=O)NCCCCNC(=O)c2cnccc2)cccn1.C(F)(I)(C(F)(F)C(C(F)(F)I)(F)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: 4.9772 ± 0.0012 Å
• b: 10.655 ± 0.003 Å
• c: 12.169 ± 0.003 Å
• α: 71.067 ± 0.002°
• β: 88.865 ± 0.003°
• γ: 86.924 ± 0.002°
• Cell volume: 609.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0269
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No