Crystallography Open Database

Information card for entry 4109496

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Structure parameters

Formula	C33 H41 Fe N5
Calculated formula	C33 H41 Fe N5
SMILES	[Fe]1234([N](=C(C)c5[n]1c(ccc5)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)[C]3(=[CH2]4)C)[N]#N
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	12.1273 ± 0.0008 Å
b	11.6776 ± 0.0006 Å
c	20.8845 ± 0.0012 Å
α	90°
β	101.101 ± 0.002°
γ	90°
Cell volume	2902.3 ± 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	0.0538
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109496.cif
178840	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.	4109496.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109496.cif
58273	2012-05-28	cif/ Adding structures of 4109496 via cif-deposit CGI script.	4109496.cif