Crystallography Open Database

Information card for entry 1508035

Preview

Coordinates	1508035.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6b
Formula	C37 H57 F3 Fe N2 O3 P3 S Si
Calculated formula	C37 H58 F3 Fe N2 O3 P3 S Si
SMILES	[Fe]123([NH2]N)[P](c4c([Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)(C(C)C)C(C)C.C(F)(F)(F)S(=O)(=O)[O-]
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	13.582 ± 0.0002 Å
b	14.3581 ± 0.0002 Å
c	20.6839 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4033.6 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1508035.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508035.cif
62581	2012-07-09	cif/ Adding structures of 1508035 via cif-deposit CGI script.	1508035.cif