Information card for entry 2021363

Structure parameters

• Chemical name: (<i>E</i>)-1,2-Bis[4-(dibromomethyl)phenyl]diazene
• Formula: C14 H10 Br4 N2
• Calculated formula: C14 H10 Br4 N2
• SMILES: BrC(Br)c1ccc(/N=N/c2ccc(cc2)C(Br)Br)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: 20.379 ± 0.003 Å
• b: 8.6401 ± 0.001 Å
• c: 9.8451 ± 0.001 Å
• α: 90°
• β: 114.797 ± 0.002°
• γ: 90°
• Cell volume: 1573.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes