Crystallography Open Database

Information card for entry 4087534

Preview

Coordinates	4087534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Fe2 N O7 S
Calculated formula	C23 H21 Fe2 N O7 S
SMILES	[Fe]12([Fe]([S]1C1CCCCC1)([O]=C2c1c2c(n(c1C)C)cccc2)(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	8.7333 ± 0.0017 Å
b	15.6 ± 0.003 Å
c	19.086 ± 0.004 Å
α	109.39 ± 0.03°
β	95.97 ± 0.03°
γ	98.96 ± 0.03°
Cell volume	2388.8 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	4087534.cif