Information card for entry 4110142

Structure parameters

• Chemical name: MF-24-58 1-methyl-2-(4-pyridyl)benzimidazole, 4-Br-F4-PhCH=NOH
• Formula: C20 H13 Br F4 N4 O
• Calculated formula: C20 H13 Br F4 N4 O
• SMILES: Brc1c(c(c(c(c1F)F)C=NO)F)F.n1(c(nc2ccccc12)c1ccncc1)C
• Title of publication: Structural Competition between Hydrogen Bonds and Halogen Bonds
• Authors of publication: Christer B. Aakeröy; Meg Fasulo; Nate Schultheiss; John Desper; Curtis Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13772 - 13773
• a: 6.8554 ± 0.0003 Å
• b: 7.9485 ± 0.0004 Å
• c: 34.9508 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1904.47 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0709
• 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