Information card for entry 7060469

Structure parameters

• Formula: C14 H9 Br N2 O5
• Calculated formula: C14 H9 Br N2 O5
• SMILES: Brc1cc(/C=C/c2ccc(N(=O)=O)cc2)c(O)c(N(=O)=O)c1
• Title of publication: Nonlinear optical properties of diaromatic stilbene, butadiene and thiophene derivatives
• Authors of publication: Kukkonen, Esa; Lahtinen, Elmeri; Myllyperkiö, Pasi; Haukka, Matti; Konu, Jari
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6640 - 6650
• a: 3.8236 ± 0.0001 Å
• b: 26.8722 ± 0.0005 Å
• c: 13.2409 ± 0.0002 Å
• α: 90°
• β: 93.319 ± 0.002°
• γ: 90°
• Cell volume: 1358.2 ± 0.05 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No