Crystallography Open Database

Information card for entry 1508037

Preview

Coordinates	1508037.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7b
Formula	C68 H69 B F24 Fe N P3 Si
Calculated formula	C68 H69 B F24 Fe N P3 Si
SMILES	[Fe]123([NH3])[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.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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	12.9134 ± 0.0015 Å
b	38.169 ± 0.004 Å
c	14.466 ± 0.0016 Å
α	90°
β	92.377 ± 0.002°
γ	90°
Cell volume	7124 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1217
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1508037.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508037.cif
62583	2012-07-09	cif/ Adding structures of 1508037 via cif-deposit CGI script.	1508037.cif