Information card for entry 1556783

Structure parameters

• Chemical name: S—AV-14‒5 4-Br-PhCH(=NOH), 4-(1-pyrrolidinyl)-pyridine
• Formula: C16 H18 Br N3 O
• Calculated formula: C16 H18 Br N3 O
• SMILES: Brc1ccc(cc1)/C=N/O.c1cc(N2CCCC2)ccn1
• 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: 7.809 ± 0.0011 Å
• b: 9.6156 ± 0.0014 Å
• c: 11.452 ± 0.0018 Å
• α: 101.314 ± 0.005°
• β: 94.225 ± 0.005°
• γ: 113.541 ± 0.004°
• Cell volume: 761.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No