Crystallography Open Database

Information card for entry 4119541

4119540 << 4119541 >> 4119542

Preview

Coordinates	4119541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H45 B Fe P2
Calculated formula	C54 H45 B Fe P2
SMILES	[Fe]1234567[P](c8ccccc8)(c8c(B(c9ccccc9[P]1(c1ccccc1)c1ccccc1)[c]14[cH]5[cH]7[cH]3[cH]2[cH]61)cccc8)c1ccccc1.c1ccccc1.c1ccccc1
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	9.8333 ± 0.0019 Å
b	11.167 ± 0.003 Å
c	19.774 ± 0.003 Å
α	78.661 ± 0.007°
β	76.78 ± 0.005°
γ	88.148 ± 0.008°
Cell volume	2072.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4119541.cif
103699	2014-03-06	cif/ Adding structures of 4119541 via cif-deposit CGI script.	4119541.cif