Crystallography Open Database

Information card for entry 4517323

Preview

Coordinates	4517323.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,4-bis(morpholinoethyl)-5,7-diphenyl-1,2,3,4-tetrahyro-6H-cyclopenta[b] pyrazin-6-one iron tricarbonyl
Formula	C34 H38.5 Fe N4 O6.25
Calculated formula	C34 H38.5 Fe N4 O6.25
Title of publication	Hydrogenation of CO2, Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes
Authors of publication	Coufourier, Sébastien; Gaignard Gaillard, Quentin; Lohier, Jean-François; Poater, Albert; Gaillard, Sylvain; Renaud, Jean-Luc
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	2108 - 2116
a	12.3781 ± 0.0008 Å
b	16.2241 ± 0.001 Å
c	31.858 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6397.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257012 (current)	2020-10-04	cif/ Updating files of 4517322, 4517323 Original log message: Adding full bibliography for 4517322--4517323.cif.	4517323.cif
247194	2020-01-25	cif/ Adding structures of 4517323 via cif-deposit CGI script.	4517323.cif