Information card for entry 4133097

Structure parameters

• Formula: C31 H28 N2 O3
• Calculated formula: C31 H28 N2 O3
• SMILES: O=C(NCc1ccc(cc1)C(=O)c1ccc(cc1)C)NCc1ccc(cc1)C(=O)c1ccc(cc1)C
• Title of publication: Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly.
• Authors of publication: DeHaven, Baillie A.; Goodlett, Dustin W.; Sindt, Ammon J.; Noll, Niklas; De Vetta, Martina; Smith, Mark D.; Martin, Corey R.; González, Leticia; Shimizu, Linda S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 13064 - 13070
• a: 6.0098 ± 0.0003 Å
• b: 7.2615 ± 0.0003 Å
• c: 27.0654 ± 0.0011 Å
• α: 93.947 ± 0.001°
• β: 90.405 ± 0.001°
• γ: 91.11 ± 0.001°
• Cell volume: 1178.07 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No