Crystallography Open Database

Information card for entry 1513709

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Structure parameters

Common name	holkc16
Formula	C49 H78 Fe K N2 O3
Calculated formula	C49 H78 Fe K N2 O3
SMILES	[Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[O]([K]([O](CC)CC)[O](CC)CC)c1ccccc1
Title of publication	Multimetallic Cooperativity in Activation of Dinitrogen at Iron-Potassium Sites.
Authors of publication	Chiang, Karen P.; Bellows, Sarina M.; Brennessel, William W.; Holland, Patrick L.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	267
a	12.5266 ± 0.0011 Å
b	15.2138 ± 0.0013 Å
c	25.537 ± 0.002 Å
α	90°
β	92.315 ± 0.002°
γ	90°
Cell volume	4862.8 ± 0.7 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.0889
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513709.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513709.cif
105113	2014-03-11	cif/ Adding structures of 1513709, 1513710, 1513711 via cif-deposit CGI script.	1513709.cif