Information card for entry 7228930

Structure parameters

• Formula: C6 H7 N O
• Calculated formula: C6 H7 N O
• Title of publication: Tridentate C‒I⋯O−‒N+ halogen bonds
• Authors of publication: Topić, Filip; Puttreddy, Rakesh; Rautiainen, J. Mikko; Tuononen, Heikki M.; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.92 ± 0.003 Å
• b: 7.92 ± 0.003 Å
• c: 19.588 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.7 ± 0.7 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 141
• Hermann-Mauguin space group symbol: I 41/a m d
• Hall space group symbol: -I 4bd 2
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No