Information card for entry 2016140

Structure parameters

• Chemical name: 4-iodobenzaldehyde azine
• Formula: C14 H10 I2 N2
• Calculated formula: C14 H10 I2 N2
• SMILES: Ic1ccc(cc1)/C=N/N=C/c1ccc(cc1)I
• Title of publication: Three polymorphs of 4-4'-diiodobenzalazine, and 4-chloro-4'-iodobenzalazine
• Authors of publication: Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Cramer, Christopher J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o518 - o523
• a: 11.854 ± 0.002 Å
• b: 7.7308 ± 0.0013 Å
• c: 7.6827 ± 0.0013 Å
• α: 90°
• β: 92.407 ± 0.003°
• γ: 90°
• Cell volume: 703.4 ± 0.2 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 4
• 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: 0.026
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes