Crystallography Open Database

Information card for entry 4132553

Preview

Coordinates	4132553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H59 Fe N4 Si2
Calculated formula	C35 H59 Fe N4 Si2
SMILES	[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)=NN([Si](C)(C)C)[Si](C)(C)C
Title of publication	Effects of N<sub>2</sub> Binding Mode on Iron-Based Functionalization of Dinitrogen to Form an Iron(III) Hydrazido Complex.
Authors of publication	McWilliams, Sean F.; Bill, Eckhard; Lukat-Rodgers, Gudrun; Rodgers, Kenton R.; Mercado, Brandon Q.; Holland, Patrick L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	27
Pages of publication	8586 - 8598
a	21.1375 ± 0.0015 Å
b	20.4561 ± 0.0014 Å
c	18.855 ± 0.0013 Å
α	90°
β	113.643 ± 0.001°
γ	90°
Cell volume	7468.4 ± 0.9 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.0627
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
242517 (current)	2019-11-26	cif/ Adding structures of 4132551, 4132552, 4132553, 4132554, 4132555 via cif-deposit CGI script.	4132553.cif