Information card for entry 7113213

Structure parameters

• Common name: isonicotinamide, I2
• Chemical name: isonicotinamide, I2
• Formula: C6 H6 I2 N2 O
• Calculated formula: C6 H6 I2 N2 O
• Title of publication: Combining halogen bonds and hydrogen bonds in the modular assembly of heteromeric infinite 1-D chains
• Authors of publication: Aakeröy, Christer B.; Desper, John; Helfrich, Brian A.; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Stevenazzi, Andrea
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4236 - 4238
• a: 7.6928 ± 0.001 Å
• b: 7.7411 ± 0.001 Å
• c: 8.1841 ± 0.0011 Å
• α: 80.734 ± 0.002°
• β: 72.131 ± 0.002°
• γ: 85.702 ± 0.002°
• Cell volume: 457.64 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No