Information card for entry 4133095

Structure parameters

• Formula: C46 H58 N6 O6
• Calculated formula: C46 H58 N6 O6
• SMILES: C1(=O)N2CN(CN1Cc1cc(cc(c1)CN1C(=O)N(CN(C1)C(C)(C)C)Cc1cc(cc(c1)C2)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)(C)C.CO.CO
• 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: 14.4912 ± 0.0006 Å
• b: 9.6735 ± 0.0004 Å
• c: 16.1593 ± 0.0007 Å
• α: 90°
• β: 115.133 ± 0.001°
• γ: 90°
• Cell volume: 2050.76 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.059
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No