Information card for entry 4508300

Structure parameters

• Chemical name: PC-4-55-8 (4-Br-F4-phenyl)-4-I-F4-benzamide, 1,2-bis(4-pyridyl)ethylene
• Formula: C25 H11 Br F8 I N3 O
• Calculated formula: C25 H11 Br F8 I N3 O
• SMILES: Ic1c(c(c(c(c1F)F)C(=O)Nc1c(F)c(F)c(Br)c(F)c1F)F)F.n1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Establishing a Hierarchy of Halogen Bonding by Engineering Crystals without Disorder
• Authors of publication: Aaker Christer B.; Chopade, Prashant D.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4145
• a: 4.6568 ± 0.0003 Å
• b: 11.0639 ± 0.0006 Å
• c: 12.2258 ± 0.0007 Å
• α: 98.373 ± 0.002°
• β: 100.443 ± 0.002°
• γ: 97.995 ± 0.002°
• Cell volume: 603.94 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1302
• 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