Crystallography Open Database

Information card for entry 4110969

Preview

Coordinates	4110969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H49 Fe N3
Calculated formula	C37 H49 Fe N3
SMILES	[Fe]12345([N](=C(C)c6[n]1c(ccc6)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[CH2]=[CH]3[CH]4=[CH2]5
Title of publication	Iron-Catalyzed [2π + 2π] Cycloaddition of α,ω-Dienes: The Importance of Redox-Active Supporting Ligands
Authors of publication	Bouwkamp, Marco W.; Bowman, Amanda C.; Lobkovsky, Emil; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Journal issue	41
Pages of publication	13340 - 13341
a	14.9396 ± 0.0008 Å
b	16.2602 ± 0.001 Å
c	13.6584 ± 0.0007 Å
α	90°
β	106.317 ± 0.003°
γ	90°
Cell volume	3184.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.051
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
218369 (current)	2019-09-17	cif/4/11/09/ Updated bibliographical information in entries 4110969, 4110970.	4110969.cif
178880	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110969.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110969.cif
60171	2012-06-14	cif/ Adding structures of 4110969 via cif-deposit CGI script.	4110969.cif