Crystallography Open Database

Information card for entry 1551488

Preview

Coordinates	1551488.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
216060 (current)	2019-06-18	cif/ Adding structures of 1551488 via cif-deposit CGI script.	1551488.cif