Crystallography Open Database

Information card for entry 4517322

Preview

Coordinates	4517322.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,4-bis(morpholinopropyl)-5,7-diphenyl-1,2,3,4-tetrahyro-6H-cyclopenta[b] pyrazin-6-one iron tricarbonyl
Formula	C36 H42 Fe N4 O6
Calculated formula	C36 H42 Fe N4 O6
SMILES	C1OCCN(CCCN2[C]34[C]5([Fe]673([C](=O)([C]=56c3ccccc3)[C]=47c3ccccc3)(C#[O])(C#[O])C#[O])N(CCCN3CCOCC3)CC2)C1
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	12.5702 ± 0.0005 Å
b	16.2085 ± 0.0007 Å
c	33.5599 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	6837.6 ± 0.5 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	0.0706
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4517322.cif
247193	2020-01-25	cif/ Adding structures of 4517322 via cif-deposit CGI script.	4517322.cif