Crystallography Open Database

Information card for entry 4121970

4121969 << 4121970 >> 4121971

Preview

Coordinates	4121970.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonsc21
Chemical name	(iPr2PCH2CH2NCH2CH2PiPr2)FeH(CO)
Formula	C17 H37 Fe N O P2
Calculated formula	C17 H37 Fe N O P2
SMILES	[FeH]12([P](CCN2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C#[O]
Title of publication	A molecular iron catalyst for the acceptorless dehydrogenation and hydrogenation of N-heterocycles.
Authors of publication	Chakraborty, Sumit; Brennessel, William W.; Jones, William D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	24
Pages of publication	8564 - 8567
a	7.627 ± 0.0008 Å
b	8.8684 ± 0.0009 Å
c	17.4002 ± 0.0017 Å
α	76.1095 ± 0.0019°
β	85.395 ± 0.002°
γ	65.8753 ± 0.0018°
Cell volume	1042.52 ± 0.18 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179021 (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 4/12/19.	4121970.cif
119153	2014-07-05	cif/ Updating files of 4121970 Original log message: Adding full bibliography for 4121970.cif.	4121970.cif
116092	2014-06-07	cif/ Adding structures of 4121970 via cif-deposit CGI script.	4121970.cif