Crystallography Open Database

Information card for entry 4327285

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Structure parameters

Common name	HOLYY17
Formula	C37 H49 Fe N2
Calculated formula	C37 H49 Fe N2
SMILES	[Fe]12(N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[CH](c1ccccc1)=[CH2]2
Title of publication	Binding Affinity of Alkynes and Alkenes to Low-Coordinate Iron
Authors of publication	Ying Yu; Jeremy M. Smith; Christine J. Flaschenriem; Patrick L. Holland
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Pages of publication	5742 - 5751
a	13.3997 ± 0.0004 Å
b	20.5608 ± 0.0007 Å
c	13.7746 ± 0.0005 Å
α	90°
β	110.356 ± 0.001°
γ	90°
Cell volume	3558 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2133
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4327285.cif
179375	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/72.	4327285.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327285.cif
61001	2012-06-20	cif/ Adding structures of 4327285 via cif-deposit CGI script.	4327285.cif