Crystallography Open Database

Information card for entry 1508040

Preview

Coordinates	1508040.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9a
Formula	C78 H51 B F15 Fe N2 P3 Si
Calculated formula	C78 H51 B F15 Fe N2 P3 Si
SMILES	[Fe]123([P](c4c([Si]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)cccc4)(c1ccccc1)c1ccccc1)[NH2]N[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1ccccc1
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	19.2563 ± 0.0006 Å
b	14.1012 ± 0.0004 Å
c	24.8052 ± 0.0008 Å
α	90°
β	103.907 ± 0.002°
γ	90°
Cell volume	6538.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1508040.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508040.cif
62586	2012-07-09	cif/ Adding structures of 1508040 via cif-deposit CGI script.	1508040.cif