Crystallography Open Database

Information card for entry 4514663

Preview

Coordinates	4514663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H32 Fe N5 O7 S2
Calculated formula	C19 H32 Fe N5 O7 S2
SMILES	[Fe]123(N4S(=O)(=O)CS(=O)(=O)N1C(C(=O)N3c1c(N2C(=O)C4(C)C)cccc1)(C)C)[OH2].[N+](C)(C)(C)C
Title of publication	Bioinspired, Multidisciplinary, Iterative Catalyst Design Creates the Highest Performance Peroxidase Mimics and the Field of Sustainable Ultradilute Oxidation Catalysis (SUDOC)
Authors of publication	Warner, Genoa R.; Somasundar, Yogesh; Jansen, Kyle C.; Kaaret, Evan Z.; Weng, Cindy; Burton, Abigail E.; Mills, Matthew R.; Shen, Longzhu Q.; Ryabov, Alexander D.; Pros, Gabrielle; Pintauer, Tomislav; Biswas, Saborni; Hendrich, Michael P.; Taylor, Julia A.; Vom Saal, Frederick S.; Collins, Terrence J.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	7023
a	11.986 ± 0.0007 Å
b	9.3819 ± 0.0006 Å
c	21.7658 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2447.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0853
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	0.627
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
219842 (current)	2019-10-28	cif/ Adding structures of 4514663 via cif-deposit CGI script.	4514663.cif