Information card for entry 7060471

Structure parameters

• Formula: C12 H8 Br N O2 S
• Calculated formula: C12 H8 Br N O2 S
• SMILES: Brc1cc(sc1)/C=C/c1ccc(N(=O)=O)cc1
• 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: 7.5793 ± 0.0015 Å
• b: 11.453 ± 0.002 Å
• c: 27.652 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2400.4 ± 0.8 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No