Crystallography Open Database

Information card for entry 4315946

Preview

Coordinates	4315946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H61 Fe2 S2
Calculated formula	C57 H61 Fe2 S2
SMILES	[Fe]12([Fe]345678([S]1c1c(cccc1c1c(cc(cc1C)C)C)[c]13[c]4([cH]5[c]6([cH]7[c]81C)C)C)[S]2c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	10.9617 ± 0.0015 Å
b	15.031 ± 0.002 Å
c	28.612 ± 0.004 Å
α	90°
β	94.503 ± 0.002°
γ	90°
Cell volume	4699.7 ± 1.1 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4315946.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315946.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315946.cif
9113	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4315946 via cif-deposit CGI script.	4315946.cif