Information card for entry 7126039

Structure parameters

• Formula: C36 H21 N5 O2 S
• Calculated formula: C36 H21 N5 O2 S
• SMILES: S(=O)(=O)(N(C)C(=C(C#N)C#N)C(=C(C#N)C#N)c1ccc2c3cccc4cccc(c34)c3cccc1c23)c1ccc(cc1)C
• Title of publication: Synthesis, characterization and unusual near-infrared luminescence of 1,1,4,4-tetracyanobutadiene derivatives.
• Authors of publication: Bui, Anh Thy; Philippe, Clotilde; Beau, Maxime; Richy, Nicolas; Cordier, Marie; Roisnel, Thierry; Lemiègre, Loïc; Mongin, Olivier; Paul, Frédéric; Trolez, Yann
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 24
• Pages of publication: 3571 - 3574
• a: 17.1162 ± 0.0016 Å
• b: 7.7907 ± 0.0009 Å
• c: 42.35 ± 0.005 Å
• α: 90°
• β: 90.551 ± 0.004°
• γ: 90°
• Cell volume: 5647 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No