Crystallography Open Database

Information card for entry 1542353

Preview

Coordinates	1542353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H41 B F4 Fe N3 O P
Calculated formula	C28 H41 B F4 Fe N3 O P
SMILES	[FeH]12([P](C(C)(C)C)(Cc3[n]1c(ccc3)C(=[N]2c1c(cc(cc1C)C)C)C)C(C)(C)C)([N]#CC)C#[O].[B](F)(F)(F)[F-]
Title of publication	Ketone hydrogenation catalyzed by a new iron(ii)‒PNN complex
Authors of publication	Butschke, B.; Feller, M.; Diskin-Posner, Y.; Milstein, D.
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	12
Pages of publication	4428
a	17.888 ± 0.0011 Å
b	8.6252 ± 0.0005 Å
c	21.0338 ± 0.0013 Å
α	90°
β	111.094 ± 0.002°
γ	90°
Cell volume	3027.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
185087 (current)	2016-08-07	cif/ Updating files of 1542353 Original log message: Adding full bibliography for 1542353.cif.	1542353.cif
175436	2016-02-03	cif/ Adding structures of 1542353 via cif-deposit CGI script.	1542353.cif