Information card for entry 4032827

Structure parameters

• Formula: C24 H28 N2 S2
• Calculated formula: C24 H28 N2 S2
• Title of publication: A Naphtho-p-quinodimethane Exhibiting Baird's (Anti)Aromaticity, Broken Symmetry, and Attractive Photoluminescence.
• Authors of publication: Shokri, Siamak; Li, Jingbai; Manna, Manoj K.; Wiederrecht, Gary P.; Gosztola, David J.; Ugrinov, Angel; Jockusch, Steffen; Rogachev, Andrey Yu; Ayitou, A Jean-Luc
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10167 - 10173
• a: 14.7063 ± 0.0004 Å
• b: 10.0708 ± 0.0003 Å
• c: 14.2801 ± 0.0004 Å
• α: 90°
• β: 101.103 ± 0.001°
• γ: 90°
• Cell volume: 2075.36 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No