Crystallography Open Database

Information card for entry 4088181

Preview

Coordinates	4088181.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetraethylammonium (?2-carbonyl)-tridecacarbonyl-phosphorus-tetra-iron
Formula	C22 H20 Fe4 N O14 P
Calculated formula	C22 H20 Fe4 N O14 P
SMILES	[Fe]123([Fe]4([Fe]1([P]24[Fe](C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C3=O)(C#[O])(C#[O])C#[O].C(C)[N+](CC)(CC)CC
Title of publication	Transformations in Transition-Metal Carbonyls Containing Arsenic: Exploring the Chemistry of [Et4N]2[HAs{Fe(CO)4}3] in the Search for Single-Source Precursors for Advanced Metal Pnictide Materials
Authors of publication	Schipper, Desmond E.; Young, Benjamin E.; Whitmire, Kenton H.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	4
Pages of publication	471
a	10.113 ± 0.005 Å
b	11.878 ± 0.006 Å
c	25.008 ± 0.012 Å
α	90°
β	98.326 ± 0.007°
γ	90°
Cell volume	2972 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.1636
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1766
Weighted residual factors for all reflections included in the refinement	0.2475
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
237337 (current)	2019-11-24	cif/ Adding structures of 4088173, 4088174, 4088175, 4088176, 4088177, 4088178, 4088179, 4088180, 4088181 via cif-deposit CGI script.	4088181.cif