Information card for entry 2021365

Structure parameters

• Chemical name: (<i>E</i>)-1,2-Bis[3-(dibromomethyl)phenyl]diazene
• Formula: C14 H10 Br4 N2
• Calculated formula: C14 H10 Br4 N2
• SMILES: BrC(Br)c1cc(/N=N/c2cccc(c2)C(Br)Br)ccc1
• 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: 4.899 ± 0.002 Å
• b: 8.294 ± 0.002 Å
• c: 9.942 ± 0.003 Å
• α: 98.103 ± 0.004°
• β: 103.64 ± 0.003°
• γ: 96.65 ± 0.003°
• Cell volume: 384 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes