Crystallography Open Database

Information card for entry 4315945

Preview

Coordinates	4315945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H52 Fe O3 S
Calculated formula	C39 H52 Fe O3 S
SMILES	[Fe]1(Sc2c(cccc2c2c(cccc2C)C)c2c(cccc2C)C)([O](CC[O]1C)C)c1c(cc(cc1C)C)C.O(CC)CC
Title of publication	Synthesis of Coordinatively Unsaturated Mesityliron Thiolate Complexes and Their Reactions with Elemental Sulfur
Authors of publication	Takayoshi Hashimoto; Yasuhiro Ohki; Kazuyuki Tatsumi
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6102 - 6109
a	10.9948 ± 0.0018 Å
b	11.972 ± 0.002 Å
c	15.679 ± 0.002 Å
α	98.72 ± 0.004°
β	90.87 ± 0.005°
γ	114.882 ± 0.005°
Cell volume	1843.4 ± 0.5 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4315945.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315945.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315945.cif
9112	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4315945 via cif-deposit CGI script.	4315945.cif