Crystallography Open Database

Information card for entry 8107374

Preview

Coordinates	8107374.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]1CC([S]23)C)([P](Cc1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	The crystal structure of tris(carbonyl)-bis(carbonyl)-[μ-propane-1,2- dithiolato]-(benzyldiphenylphosphine)diiron (Fe—Fe), C27H23Fe2O5PS2
Authors of publication	Wu, Ming-Gang; Liu, Xu-Feng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	1
Pages of publication	133 - 135
a	11.317 ± 0.0005 Å
b	16.1774 ± 0.0008 Å
c	15.217 ± 0.0007 Å
α	90°
β	92.933 ± 0.001°
γ	90°
Cell volume	2782.3 ± 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	0.0715
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
284479 (current)	2023-06-15	cif/ Adding structures of 8107374 via cif-deposit CGI script.	8107374.cif