Crystallography Open Database

Information card for entry 4119543

4119542 << 4119543 >> 4119544

Preview

Coordinates	4119543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H57 B Fe N2 P2 Si2
Calculated formula	C36 H57 B Fe N2 P2 Si2
SMILES	[Fe]1234([P](c5c(cccc5)[B]4(c4c([P]1(C(C)C)C(C)C)cccc4)[C]12C=CC=C[CH]3=1)(C(C)C)C(C)C)=NN1[Si](C)(C)CC[Si]1(C)C
Title of publication	H-H and Si-H Bond Addition to Fe\τbNNR2 Intermediates Derived from N2
Authors of publication	Daniel L. M. Suess; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4938 - 4941
a	10.5707 ± 0.0008 Å
b	19.9433 ± 0.0014 Å
c	20.5612 ± 0.0015 Å
α	118.196 ± 0.003°
β	97.76 ± 0.004°
γ	92.754 ± 0.003°
Cell volume	3754.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119543.cif
103701	2014-03-06	cif/ Adding structures of 4119543 via cif-deposit CGI script.	4119543.cif