Information card for entry 7246526

Structure parameters

• Common name: Phthalonitrile
• Formula: C10 H4 Br4 N2
• Calculated formula: C10 H4 Br4 N2
• SMILES: BrC(Br)c1c(cc(C#N)c(C#N)c1)C(Br)Br
• Title of publication: Engineering supramolecular helical assemblies <i>via</i> interplay between carbon(sp) tetrel and halogen bonding interactions.
• Authors of publication: Dedeoglu, Burcu; Gürek, Ayşe Gül; Zorlu, Yunus; Ayhan, Mehmet Menaf
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 11493 - 11500
• a: 7.9676 ± 0.0007 Å
• b: 8.5676 ± 0.0007 Å
• c: 9.6639 ± 0.0008 Å
• α: 90°
• β: 105.119 ± 0.005°
• γ: 90°
• Cell volume: 636.85 ± 0.09 ų
• Cell temperature: 176 ± 2 K
• Ambient diffraction temperature: 176 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No