Crystallography Open Database

Information card for entry 4087529

Preview

Coordinates	4087529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Fe2 O7 S
Calculated formula	C19 H18 Fe2 O7 S
SMILES	[Fe]12([Fe]([S]1C(C)C)([O]=C2c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Palladium-Catalyzed Reactions of [Et3NH]+Salts of [(μ-RS)(μ-CO)Fe2(CO)6]−Anions with Iodo-Aromatic Compounds To Give the Corresponding Butterfly μ-Acyl Fe/S Cluster Complexes
Authors of publication	Song, Li-Cheng; Tan, Hao; Zhu, An-Guo; Hu, Yuan-Yuan; Chen, Hao
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	9
Pages of publication	1730
a	8.5137 ± 0.0017 Å
b	34.78 ± 0.007 Å
c	14.863 ± 0.003 Å
α	90°
β	105.2 ± 0.03°
γ	90°
Cell volume	4247.1 ± 1.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
236840 (current)	2019-11-24	cif/ Adding structures of 4087528, 4087529, 4087530, 4087531, 4087532, 4087533, 4087534, 4087535, 4087536, 4087537 via cif-deposit CGI script.	4087529.cif