Crystallography Open Database

Information card for entry 4109495

Preview

Coordinates	4109495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H53 Fe N5 Si
Calculated formula	C37 H53 Fe N5 Si
SMILES	[Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)[N]#N=C[Si](C)(C)C
Title of publication	Iron Diazoalkane Chemistry: N-N Bond Hydrogenation and Intramolecular C-H Activation
Authors of publication	Suzanne C. Bart; Amanda C. Bowman; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7212 - 7213
a	18.3507 ± 0.0011 Å
b	11.3702 ± 0.0007 Å
c	18.7766 ± 0.0012 Å
α	90°
β	111.727 ± 0.002°
γ	90°
Cell volume	3639.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0614
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109495.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109495.cif
58272	2012-05-28	cif/ Adding structures of 4109495 via cif-deposit CGI script.	4109495.cif