Crystallography Open Database

Information card for entry 4122219

Preview

Coordinates	4122219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H37 Fe N O P2
Calculated formula	C17 H37 Fe N O P2
SMILES	[FeH]12([P](CCN1CC[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)C#[O]
Title of publication	Lewis Acid-assisted formic Acid dehydrogenation using a pincer-supported iron catalyst.
Authors of publication	Bielinski, Elizabeth A.; Lagaditis, Paraskevi O.; Zhang, Yuanyuan; Mercado, Brandon Q.; Würtele, Christian; Bernskoetter, Wesley H.; Hazari, Nilay; Schneider, Sven
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	29
Pages of publication	10234 - 10237
a	11.3491 ± 0.0006 Å
b	12.3027 ± 0.0007 Å
c	15.4442 ± 0.0008 Å
α	90°
β	109.278 ± 0.003°
γ	90°
Cell volume	2035.48 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0511
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179024 (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 4/12/22.	4122219.cif
121283	2014-08-05	cif/ Updating files of 4122219, 4122220 Original log message: Adding full bibliography for 4122219--4122220.cif.	4122219.cif
119988	2014-07-11	cif/ Adding structures of 4122219, 4122220 via cif-deposit CGI script.	4122219.cif