Information card for entry 2021362

Structure parameters

• Chemical name: (<i>E</i>)-[4-(Bromomethyl)phenyl][4-(dibromomethyl)phenyl]diazene
• Formula: C14 H11 Br3 N2
• Calculated formula: C14 H11 Br3 N2
• SMILES: BrC(Br)c1ccc(/N=N/c2ccc(cc2)CBr)cc1
• Title of publication: Comparison of computationally cheap methods for providing insight into the crystal packing of highly bromomethylated azobenzenes
• Authors of publication: Vande Velde, Christophe M. L.; Zeller, Matthias; Azov, Vladimir A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 8.538 ± 0.001 Å
• b: 5.283 ± 0.001 Å
• c: 32.801 ± 0.004 Å
• α: 90°
• β: 99.692 ± 0.005°
• γ: 90°
• Cell volume: 1458.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes