Information card for entry 2219193

Structure parameters

• Chemical name: 3,3'-Dibromo-1,1'-[ethylenedioxybis(nitrilomethylidyne)]dibenzene
• Formula: C16 H14 Br2 N2 O2
• Calculated formula: C16 H14 Br2 N2 O2
• SMILES: Brc1cccc(c1)/C=N/OCCO/N=C/c1cccc(c1)Br
• Title of publication: 3,3'-Dibromo-1,1'-[ethylenedioxybis(nitrilomethylidyne)]dibenzene
• Authors of publication: Dong, Wen-Kui; Ding, Yu-Jie; Luo, Ya-Ling; Yan, Hai-Bo; Wang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1636
• a: 4.5072 ± 0.0007 Å
• b: 7.615 ± 0.002 Å
• c: 23.18 ± 0.003 Å
• α: 90°
• β: 93.523 ± 0.002°
• γ: 90°
• Cell volume: 794.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes