Crystallography Open Database

Information card for entry 4119510

4119509 << 4119510 >> 4119511

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Structure parameters

Formula	C47 H59 Fe N4 O2 S
Calculated formula	C47 H59 Fe N4 O2 S
Title of publication	Synthesis and Electronic Structure of Bis(imino)pyridine Iron Metallacyclic Intermediates in Iron-Catalyzed Cyclization Reactions
Authors of publication	Jordan M. Hoyt; Kevin T. Sylvester; Scott P. Semproni; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4862 - 4877
a	10.271 ± 0.003 Å
b	12.975 ± 0.004 Å
c	16.92 ± 0.005 Å
α	82.177 ± 0.007°
β	82.496 ± 0.006°
γ	72.153 ± 0.006°
Cell volume	2116.9 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.207
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119510.cif
178966	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 4/11/95.	4119510.cif
103668	2014-03-06	cif/ Adding structures of 4119510 via cif-deposit CGI script.	4119510.cif