Crystallography Open Database

Information card for entry 4121898

Preview

Coordinates	4121898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H38 Br Fe N O P2
Calculated formula	C17 H38 Br Fe N O P2
SMILES	[FeH]12(Br)([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C#[O]
Title of publication	Iron-Based Catalysts for the Hydrogenation of Esters to Alcohols.
Authors of publication	Chakraborty, Sumit; Dai, Huiguang; Bhattacharya, Papri; Fairweather, Neil T.; Gibson, Michael S.; Krause, Jeanette A.; Guan, Hairong
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	22
Pages of publication	7869
a	8.0654 ± 0.0001 Å
b	13.8223 ± 0.0002 Å
c	19.6272 ± 0.0003 Å
α	90°
β	92.051 ± 0.001°
γ	90°
Cell volume	2186.69 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0308
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179020 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/18.	4121898.cif
115799	2014-06-05	cif/ Updating files of 4121896, 4121897, 4121898 Original log message: Adding full bibliography for 4121896--4121898.cif.	4121898.cif
114287	2014-05-23	cif/ Adding structures of 4121896, 4121897, 4121898 via cif-deposit CGI script.	4121898.cif