Information card for entry 4516520

Structure parameters

• Formula: C13 H7 Br F4 N O1.5
• Calculated formula: C13 H7 Br F4 N O1.5
• SMILES: Brc1c(c(c(c(c1F)F)/C=C/c1ccn(cc1)=O)F)F.O
• Title of publication: Finding the Perfect Match: Halogen vs Hydrogen Bonding
• Authors of publication: Shirman, Tanya; Boterashvili, Meital; Orbach, Meital; Freeman, Dalia; Shimon, Linda J. W.; Lahav, Michal; van der Boom, Milko E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 4756
• a: 25.4609 ± 0.001 Å
• b: 7.0954 ± 0.0003 Å
• c: 15.6162 ± 0.0008 Å
• α: 90°
• β: 117.609 ± 0.003°
• γ: 90°
• Cell volume: 2499.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No