Information card for entry 7230847

Structure parameters

• Common name: Phthalonitrile
• Formula: C8 H2 I2 N2
• Calculated formula: C8 H2 I2 N2
• Title of publication: Halogen bonding driven crystal engineering of iodophthalonitrile derivatives
• Authors of publication: Ateş, Özge Dilara; Zorlu, Yunus; Kanmazalp, Sibel Demir; Chumakov, Yurii; Gürek, Ayşe Gül; Ayhan, Mehmet Menaf
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 27
• Pages of publication: 3858
• a: 21.305 ± 0.007 Å
• b: 4.1552 ± 0.0014 Å
• c: 21.526 ± 0.007 Å
• α: 90°
• β: 95.091 ± 0.009°
• γ: 90°
• Cell volume: 1898.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No