Crystallography Open Database

Information card for entry 4317546

Preview

Coordinates	4317546.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Fe O3 P2 S2
Calculated formula	C32 H28 Fe2 O4 P2 S2
SMILES	[Fe]123([Fe]4([S]1CC[P]3(c1ccccc1)c1ccccc1)([S]2CC[P]4(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Oxidative Addition of Phosphine-Tethered Thiols to Iron Carbonyl: Binuclear Phosphinothiolate Complexes, (μ-SCH2CH2PPh2)2Fe2(CO)4, and Hydride Derivatives
Authors of publication	Xuan Zhao; Yui-May Hsiao; Chia-Huei Lai; Joseph H. Reibenspies; Marcetta Y. Darensbourg
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	699 - 708
a	8.123 ± 0.002 Å
b	16.296 ± 0.004 Å
c	24.286 ± 0.006 Å
α	90°
β	96.15 ± 0.02°
γ	90°
Cell volume	3196.3 ± 1.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179255 (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 4/31/75.	4317546.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317546.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317546.cif
13821	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317546 via cif-deposit CGI script.	4317546.cif