Crystallography Open Database

Information card for entry 1508048

Preview

Coordinates	1508048.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4b
Formula	C36 H54 Fe N2 P3 Si
Calculated formula	C36 H54 Fe N2 P3 Si
SMILES	[Fe]123([P](C(C)C)(C(C)C)c4ccccc4[Si]2(c2ccccc2[P]1(C(C)C)C(C)C)c1c([P]3(C(C)C)C(C)C)cccc1)[N]#N
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	16.085 ± 0.003 Å
b	17.133 ± 0.003 Å
c	25.58 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7049 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1508048.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508048.cif
62594	2012-07-09	cif/ Adding structures of 1508048 via cif-deposit CGI script.	1508048.cif