Information card for entry 1556791

Structure parameters

• Chemical name: SD-1‒20-9‒7 4-I—F4-PhCH=NOH, Me4-pyrazine
• Formula: C15 H14 F4 I N3 O
• Calculated formula: C15 H14 F4 I N3 O
• SMILES: Ic1c(c(c(/C=N/O)c(c1F)F)F)F.n1c(c(nc(c1C)C)C)C
• Title of publication: A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.
• Authors of publication: Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: Pt 5
• Pages of publication: 498 - 510
• a: 4.1573 ± 0.0002 Å
• b: 14.8817 ± 0.0008 Å
• c: 26.2084 ± 0.0013 Å
• α: 90°
• β: 91.345 ± 0.001°
• γ: 90°
• Cell volume: 1621.01 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No