Crystallography Open Database

Information card for entry 8107231

Preview

Coordinates	8107231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Fe2 O5 P S2
Calculated formula	C27 H23 Fe2 O5 P S2
SMILES	[Fe]12([Fe]3([S]1CCC[S]23)([P](c1c(C)cccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Crystal structure of pentacarbonyl-(μ2-propane-1,3-dithiolato-κ4 S:S,S′:S′)-(diphenyl(o-tolyl)phosphine-κ1 P)diiron (Fe-Fe), C27H23Fe2O5PS2
Authors of publication	Bi, Lu-Yan; Liu, Xu-Feng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	841 - 843
a	15.4423 ± 0.0007 Å
b	9.8615 ± 0.0005 Å
c	18.0727 ± 0.0008 Å
α	90°
β	90.038 ± 0.001°
γ	90°
Cell volume	2752.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0391
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
283924 (current)	2023-05-22	cif/ Adding structures of 8107231 via cif-deposit CGI script.	8107231.cif