Information card for entry 4133349

Structure parameters

• Formula: C29 H33 N3 O2
• Calculated formula: C29 H33 N3 O2
• SMILES: Oc1c(c2nc3cccc(c3[nH]2)/C=N/c2ccc(OC)cc2)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays.
• Authors of publication: Odella, Emmanuel; Mora, S. Jimena; Wadsworth, Brian L.; Huynh, Mioy T.; Goings, Joshua J.; Liddell, Paul A.; Groy, Thomas L.; Gervaldo, Miguel; Sereno, Leónides E; Gust, Devens; Moore, Thomas A.; Moore, Gary F.; Hammes-Schiffer, Sharon; Moore, Ana L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 45
• Pages of publication: 15450 - 15460
• a: 22.8468 ± 0.0011 Å
• b: 5.9484 ± 0.0003 Å
• c: 18.8992 ± 0.0009 Å
• α: 90°
• β: 106.705 ± 0.001°
• γ: 90°
• Cell volume: 2460 ± 0.2 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.0579
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No