Information card for entry 7230844

Structure parameters

• Common name: phthalonitrile
• Formula: C8 H3 I N2
• Calculated formula: C8 H3 I 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: 7.6381 ± 0.0005 Å
• b: 8.0021 ± 0.0005 Å
• c: 8.1572 ± 0.0005 Å
• α: 109.201 ± 0.004°
• β: 105.966 ± 0.004°
• γ: 109.054 ± 0.004°
• Cell volume: 402.13 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No