Information card for entry 4032828

Structure parameters

• Formula: C24 H26 N2 O4
• Calculated formula: C24 H26 N2 O4
• SMILES: c12c3C(=O)N(C(=O)c2ccc2c1c(cc3)C(=O)N(C2=O)C(CC)CC)C(CC)CC
• 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: 9.136 ± 0.007 Å
• b: 8.483 ± 0.007 Å
• c: 13.462 ± 0.009 Å
• α: 90°
• β: 100.47 ± 0.02°
• γ: 90°
• Cell volume: 1025.9 ± 1.3 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 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: 0.1173
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No