Crystallography Open Database

Information card for entry 7108914

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Coordinates	7108914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H15 Fe4 O14 P S3
Calculated formula	C28 H15 Fe4 O14 P S3
SMILES	C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1=P(C1([Fe]4(C#[O])(C#[O])(C#[O])[Fe]1(C#[O])(C#[O])(C#[O])[S]4CC(=O)OC)[S]23)(c1ccccc1)c1ccccc1)#[O]
Title of publication	Syntheses and crystal structures of neutral tetrairon complexes with the unique SCPPh2S ligand
Authors of publication	Yao-Cheng Shi; Fei Gu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	22
Pages of publication	2255 - 2257
a	10.0883 ± 0.0009 Å
b	13.9167 ± 0.0013 Å
c	25.9381 ± 0.0014 Å
α	90°
β	102.271 ± 0.003°
γ	90°
Cell volume	3558.4 ± 0.5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0571
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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