Information card for entry 7214090

Structure parameters

• Chemical name: TW-6-37 3-methylpyridine-N-oxide, 1,2-diiodotetrafluorobenzene
• Formula: C12 H7 F4 I2 N O
• Calculated formula: C12 H7 F4 I2 N O
• Title of publication: Constructing molecular polygons using halogen bonding and bifurcated N-oxides
• Authors of publication: Aakeröy, Christer B.; Wijethunga, Tharanga K.; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 28
• a: 7.8713 ± 0.0009 Å
• b: 23.203 ± 0.003 Å
• c: 7.8169 ± 0.0009 Å
• α: 90°
• β: 92.019 ± 0.004°
• γ: 90°
• Cell volume: 1426.8 ± 0.3 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: 0.0235
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No