Crystallography Open Database

Information card for entry 8107405

Preview

Coordinates	8107405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Fe2 O5 P S2
Calculated formula	C26 H21 Fe2 O5 P S2
SMILES	[Fe]12([Fe]3([S]1CC[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-(μ 2-ethane-1,2-dithiolato-κ 4 S:S,S′:S′)-(diphenyl(o-tolyl)phosphine-κ 1 P)diiron (Fe–Fe), C26H21Fe2O5PS2
Authors of publication	Bi, Lu-Yan; Liu, Xu-Feng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	239 - 241
a	20.9559 ± 0.0008 Å
b	14.1567 ± 0.0006 Å
c	9.1976 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2728.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
284513 (current)	2023-06-21	cif/ Adding structures of 8107405 via cif-deposit CGI script.	8107405.cif