Crystallography Open Database

Information card for entry 4119544

4119543 << 4119544 >> 4119545

Preview

Coordinates	4119544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H82 B2 Fe2 N2 P4
Calculated formula	C60 H82 B2 Fe2 N2 P4
SMILES	[Fe]123([P](C(C)C)(c4c(cccc4)[B]3([C]32=CC=CC=C3)c2c([P]1(C(C)C)C(C)C)cccc2)C(C)C)[N]#[N][Fe]1234[P](c5c(cccc5)[B]3([C]32=[CH]4C=CC=C3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(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	13.608 ± 0.0005 Å
b	22.6752 ± 0.0007 Å
c	18.8057 ± 0.0007 Å
α	90°
β	103.366 ± 0.001°
γ	90°
Cell volume	5645.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0668
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4119544.cif
103702	2014-03-06	cif/ Adding structures of 4119544 via cif-deposit CGI script.	4119544.cif