Crystallography Open Database

Information card for entry 4106264

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Coordinates	4106264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 Fe N3
Calculated formula	C31 H37 Fe N3
Title of publication	Iron-Catalyzed Intermolecular [2π + 2π] Cycloaddition
Authors of publication	Sarah K. Russell; Emil Lobkovsky; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8858 - 8861
a	17.5522 ± 0.0006 Å
b	10.4649 ± 0.0004 Å
c	28.3624 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5209.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0581
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178808 (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 4/10/62.	4106264.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106264.cif
53062	2012-04-17	cif/ Adding structures of 4106264 via cif-deposit CGI script.	4106264.cif