Crystallography Open Database

Information card for entry 7122370

Preview

Coordinates	7122370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 B Fe N7 S
Calculated formula	C21 H28 B Fe N7 S
Title of publication	A synthetic model of the nonheme iron-superoxo intermediate of cysteine dioxygenase.
Authors of publication	Fischer, Anne A.; Lindeman, Sergey V.; Fiedler, Adam T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	80
Pages of publication	11344 - 11347
a	15.19917 ± 0.00012 Å
b	13.84434 ± 0.00012 Å
c	21.58924 ± 0.00015 Å
α	90°
β	90°
γ	90°
Cell volume	4542.86 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228361 (current)	2019-11-17	cif/ Updating files of 7122370 Original log message: Adding full bibliography for 7122370.cif.	7122370.cif
211142	2018-09-25	cif/ Adding structures of 7122370 via cif-deposit CGI script.	7122370.cif