Crystallography Open Database

Information card for entry 1508052

Preview

Coordinates	1508052.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6a-OTf
Formula	C55 H48 F3 Fe N2 O3 P2 S Si
Calculated formula	C59 H50 F3 Fe N2 O4 P3 S Si
SMILES	[Fe]123(NN)[P](c4c([Si]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)cccc4)(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C1CCCO1
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	13.7155 ± 0.0015 Å
b	18.226 ± 0.002 Å
c	21.536 ± 0.002 Å
α	95.141 ± 0.002°
β	94.656 ± 0.002°
γ	95.372 ± 0.002°
Cell volume	5316.5 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.2505
Weighted residual factors for all reflections included in the refinement	0.2729
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1508052.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508052.cif
62598	2012-07-09	cif/ Adding structures of 1508052 via cif-deposit CGI script.	1508052.cif