Crystallography Open Database

Information card for entry 4088177

Preview

Coordinates	4088177.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetraethylammonium (?2-carbonyl)-(bromo-tetracarbonyl-manganese)-nonacarbonyl-arsenic-tri-iron
Formula	C22 H20 As Br Fe3 Mn N O14
Calculated formula	C22 H20 As Br Fe3 Mn N O14
SMILES	[As]12([Fe]34([Fe]1([Fe]23(C#[O])(C#[O])C#[O])(C4=O)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[Mn](Br)(C#[O])(C#[O])(C#[O])C#[O].[N+](CC)(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	17.645 ± 0.004 Å
b	16.163 ± 0.003 Å
c	11.135 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3175.7 ± 1.1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
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	0.0576
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	4088177.cif