Crystallography Open Database

Information card for entry 1508042

Preview

Coordinates	1508042.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10
Formula	C60 H47 Fe N2 P3 Si
Calculated formula	C60 H47 Fe N2 P3 Si
SMILES	[Fe]123([P](c4ccccc4)(c4ccccc4)c4ccccc4[Si]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)N=Nc1ccccc1
Title of publication	Triggering N(2) uptake via redox-induced expulsion of coordinated NH(3) and N(2) silylation at trigonal bipyramidal iron.
Authors of publication	Lee, Yunho; Mankad, Neal P.; Peters, Jonas C.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	7
Pages of publication	558 - 565
a	22.9376 ± 0.0005 Å
b	12.8125 ± 0.0003 Å
c	36.9247 ± 0.001 Å
α	90°
β	102.808 ± 0.001°
γ	90°
Cell volume	10581.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1207
Residual factor for significantly intense reflections	0.1175
Weighted residual factors for significantly intense reflections	0.3787
Weighted residual factors for all reflections included in the refinement	0.3823
Goodness-of-fit parameter for all reflections included in the refinement	3.612
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508042.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508042.cif
62588	2012-07-09	cif/ Adding structures of 1508042 via cif-deposit CGI script.	1508042.cif