Information card for entry 7218324

Structure parameters

• Chemical name: DW-8-9 (3-pyridyl)-CONH-(CH2)6-NHCO-(3-pyridyl), I-(CF2)6-I
• Formula: C24 H22 F12 I2 N4 O2
• Calculated formula: C24 H22 F12 I2 N4 O2
• 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: 64.445 ± 0.006 Å
• b: 4.9349 ± 0.0004 Å
• c: 9.1473 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2909.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No