Crystallography Open Database

Information card for entry 7061594

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Coordinates	7061594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Fe2 O4 S
Calculated formula	C20 H14 Fe2 O4 S
Title of publication	Metal–ligand bonding in tricarbonyliron(0) complexes bearing thiochalcone ligands
Authors of publication	Matczak, Piotr; Kupfer, Stephan; Mlostoń, Grzegorz; Buday, Philipp; Görls, Helmar; Weigand, Wolfgang
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	27
Pages of publication	12924 - 12933
a	7.1138 ± 0.0005 Å
b	19.271 ± 0.0009 Å
c	7.405 ± 0.0005 Å
α	90°
β	117.245 ± 0.003°
γ	90°
Cell volume	902.53 ± 0.1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0242
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.0507
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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