Crystallography Open Database

Information card for entry 4317150

Preview

Coordinates	4317150.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holssr16
Formula	C37 H37 Cl F3 Fe N3 O4 S
Calculated formula	C37 H37 Cl F3 Fe N3 O4 S
Title of publication	Solution and Structural Characterization of Iron(II) Complexes with Ortho-Halogenated Phenolates: Insights Into Potential Substrate Binding Modes in Hydroquinone Dioxygenases
Authors of publication	Sara S. Rocks; William W. Brennessel; Timothy E. Machonkin; Patrick L. Holland
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10914 - 10929
a	16.9571 ± 0.0017 Å
b	11.3491 ± 0.0011 Å
c	19.949 ± 0.002 Å
α	90°
β	112.264 ± 0.002°
γ	90°
Cell volume	3552.9 ± 0.6 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1842
Weighted residual factors for all reflections included in the refinement	0.2328
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179251 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/71.	4317150.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317150.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317150.cif
10662	2011-02-12	../uploads/cif-deposit/cod/cif Adding structures of 4317150 via cif-deposit CGI script.	4317150.cif