Crystallography Open Database

Information card for entry 4317151

Preview

Coordinates	4317151.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holssr14
Formula	C49 H61 Cl F3 Fe N3 O7 S
Calculated formula	C41 H45 Cl F3 Fe N3 O5 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	10.2579 ± 0.0006 Å
b	11.6864 ± 0.0007 Å
c	20.0868 ± 0.0013 Å
α	81.558 ± 0.001°
β	84.955 ± 0.001°
γ	84.044 ± 0.001°
Cell volume	2362.5 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4317151.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317151.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317151.cif
10663	2011-02-12	../uploads/cif-deposit/cod/cif Adding structures of 4317151 via cif-deposit CGI script.	4317151.cif