Crystallography Open Database

Information card for entry 1508045

Preview

Coordinates	1508045.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1a
Formula	C60 H50 Fe P3 Si
Calculated formula	C55 H45 Fe P3 Si
SMILES	[Fe]123([P](c4c([Si]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)cccc4)(c1ccccc1)c1ccccc1)C
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	12.9352 ± 0.0005 Å
b	17.4246 ± 0.0007 Å
c	19.4686 ± 0.0008 Å
α	90°
β	98.894 ± 0.001°
γ	90°
Cell volume	4335.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0412
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	1508045.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508045.cif
62591	2012-07-09	cif/ Adding structures of 1508045 via cif-deposit CGI script.	1508045.cif