Crystallography Open Database

Information card for entry 4087528

Preview

Coordinates	4087528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Br Fe2 O7 S
Calculated formula	C16 H11 Br Fe2 O7 S
SMILES	[Fe]12([Fe]([S]1C(C)C)([O]=C2c1ccc(Br)cc1)(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	9.1537 ± 0.0018 Å
b	22.628 ± 0.005 Å
c	9.874 ± 0.002 Å
α	90°
β	94.09 ± 0.03°
γ	90°
Cell volume	2040 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0718
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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.	4087528.cif