Crystallography Open Database

Information card for entry 1520072

1520071 << 1520072 >> 1520073

Preview

Coordinates	1520072.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4a1
Formula	C18 H41 Fe N O P2
Calculated formula	C18 H41 Fe N O P2
SMILES	[FeH2]12([P](CC[N]2(CC[P]1(C(C)C)C(C)C)C)(C(C)C)C(C)C)C#[O]
Title of publication	Iron catalyzed CO2hydrogenation to formate enhanced by Lewis acid co-catalysts
Authors of publication	Zhang, Yuanyuan; MacIntosh, Alex D.; Wong, Janice L.; Bielinski, Elizabeth A.; Williard, Paul G.; Mercado, Brandon Q.; Hazari, Nilay; Bernskoetter, Wesley H.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	7
Pages of publication	4291
a	8.0283 ± 0.0008 Å
b	12.8902 ± 0.0012 Å
c	21.842 ± 0.002 Å
α	90°
β	98.351 ± 0.007°
γ	90°
Cell volume	2236.4 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
143362 (current)	2015-07-10	cif/ Updating files of 1520069, 1520070, 1520071, 1520072, 1520073, 1520074, 1520075 Original log message: Adding full bibliography for 1520069--1520075.cif.	1520072.cif
137515	2015-05-29	cif/ Adding structures of 1520069, 1520070, 1520071, 1520072, 1520073, 1520074, 1520075 via cif-deposit CGI script.	1520072.cif