Crystallography Open Database

Information card for entry 4315942

Preview

Coordinates	4315942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H58 Fe2 S
Calculated formula	C51 H58 Fe2 S
SMILES	[Fe]12([Fe]([S]1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([C]12=C(C=C(C=C1C)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	8.4622 ± 0.0005 Å
b	36.244 ± 0.002 Å
c	14.4677 ± 0.0009 Å
α	90°
β	105.457 ± 0.0018°
γ	90°
Cell volume	4276.8 ± 0.4 Å³
Cell temperature	113.1 K
Ambient diffraction temperature	113.1 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	0.0317
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4315942.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315942.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315942.cif
9109	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4315942 via cif-deposit CGI script.	4315942.cif