Crystallography Open Database

Information card for entry 1551403

Preview

Coordinates	1551403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29 F6 N5 O8 S2 Zn
Calculated formula	C29 H29 F6 N5 O8 S2 Zn
SMILES	[Zn]1234(OS(=O)(=O)C(F)(F)F)[n]5ccccc5C[N]1(Cc1[n]2cccc1)CC[N]3(Cc1[n]4cccc1)Cc1c(O)ccc(O)c1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Superoxide dismutase activity enabled by a redox-active ligand rather than metal
Authors of publication	Meghan B. Ward; Andreas Scheitler; Meng Yu; Laura Senft; Annika S. Zillmann; John D. Gorden; Dean D. Schwartz; Ivana Ivanovic-Burmazovic; Christian R. Goldsmith
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	1207 - 1212
a	13.9006 ± 0.0008 Å
b	16.113 ± 0.0009 Å
c	17.2618 ± 0.001 Å
α	90°
β	93.095 ± 0.001°
γ	90°
Cell volume	3860.7 ± 0.4 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	7
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	0.0582
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.0523
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
215933 (current)	2019-06-13	cif/ Adding structures of 1551403 via cif-deposit CGI script.	1551403.cif