Crystallography Open Database

Information card for entry 4126322

Preview

Coordinates	4126322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Br2 Fe N2 P4
Calculated formula	C44 H46 Br2 Fe N2 P4
SMILES	Br[Fe]123(Br)[P](c4ccccc4)(c4ccccc4)CC[P]42CN(c2ccccc2)C[P]3(CN(c2ccccc2)C4)CC[P]1(c1ccccc1)c1ccccc1
Title of publication	Catalytic N2 Reduction to Silylamines and Thermodynamics of N2 Binding at Square Planar Fe.
Authors of publication	Prokopchuk, Demyan E.; Wiedner, Eric S.; Walter, Eric D.; Popescu, Codrina V.; Piro, Nicholas A.; Kassel, W. Scott; Bullock, R. Morris; Mock, Michael T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	27
Pages of publication	9291 - 9301
a	11.2513 ± 0.0009 Å
b	15.1785 ± 0.0012 Å
c	46.44 ± 0.004 Å
α	90°
β	96.374 ± 0.004°
γ	90°
Cell volume	7881.9 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0863
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2221
Weighted residual factors for all reflections included in the refinement	0.2297
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
199523 (current)	2017-08-04	cif/ Adding structures of 4126322 via cif-deposit CGI script.	4126322.cif