Crystallography Open Database

Information card for entry 7128175

Preview

Coordinates	7128175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H33 F3 Fe2 O9 P2 S2
Calculated formula	C44 H33 F3 Fe2 O9 P2 S2
SMILES	[Fe]1([Fe]([S]1C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
Title of publication	CO substitution by PPh<sub>3</sub> in Fe<sub>2</sub>S<sub>2</sub>(CO)<sub>6</sub> proceeds via a novel Fe<sub>2</sub>S intermediate.
Authors of publication	Zhang, Fanjun; Woods, Toby J.; Rauchfuss, Thomas B.; Arrigoni, Federica; Zampella, Giuseppe
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	41
Pages of publication	5079 - 5081
a	10.9358 ± 0.0004 Å
b	11.7041 ± 0.0004 Å
c	18.2029 ± 0.0006 Å
α	92.9457 ± 0.0005°
β	101.992 ± 0.0005°
γ	107.132 ± 0.0006°
Cell volume	2162.02 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0226
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0551
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265849 (current)	2021-06-05	cif/ Updating files of 7128173, 7128174, 7128175 Original log message: Adding full bibliography for 7128173--7128175.cif.	7128175.cif
264217	2021-04-16	cif/ Adding structures of 7128173, 7128174, 7128175 via cif-deposit CGI script.	7128175.cif