Information card for entry 1551488

Structure parameters

• Formula: C57 H33 F10 N6 O3
• Calculated formula: C57 H33 F10 N6 O3
• SMILES: Fc1c(C2=c3nc(cc3)C(=c3[nH]c(=C(c4nc(=C(c5[nH]c2cc5)c2cc(c(O)c(c2)c2[n]c5c(n2)cccc5)C(C)(C)C)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c2ccc(cc2)C(=O)OC)c(F)c(F)c(F)c1F
• Title of publication: A bioinspired redox relay that mimics radical interactions of the Tyr-His pairs of photosystem II
• Authors of publication: Jackson D. Megiatto Jr; Dalvin D. Mendez-Hernandez; Marely E. Tejeda-Ferrari; Anne-Lucie Teillout; Manuel J. Llansola-Portoles; Gerdenis Kodis; Oleg G. Poluektov; Tijana Rajh; Vladimiro Mujica; Thomas L. Groy; Devens Gust; Thomas A. Moore; Ana L. Moore
• Journal of publication: Nature Chemistry
• Year of publication: 2014
• Journal volume: 6
• Pages of publication: 423 - 428
• a: 19.934 ± 0.004 Å
• b: 10.691 ± 0.002 Å
• c: 29.55 ± 0.007 Å
• α: 90°
• β: 101.58 ± 0.003°
• γ: 90°
• Cell volume: 6169 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1501
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No