Crystallography Open Database

Information card for entry 4334988

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Structure parameters

Formula	C26 H18 F12 Fe N4 O
Calculated formula	C26 H18 F12 Fe N4 O
SMILES	[Fe]12([O]3CCCC3)([n]3ccccc3c3n1c(cc3C(F)(F)F)C(F)(F)F)[n]1ccccc1c1n2c(cc1C(F)(F)F)C(F)(F)F
Title of publication	Correction to 2,2'-Pyridylpyrrolide Ligand Redistribution Following Reduction
Authors of publication	Keith Searles; Atanu K. Das; René W. Buell; Maren Pink; Chun-Hsing Chen; Kuntal Pal; David Gene Morgan; Daniel J. Mindiola; Kenneth G. Caulton
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6231 - 6231
a	8.9011 ± 0.0009 Å
b	17.6872 ± 0.0017 Å
c	16.7492 ± 0.0017 Å
α	90°
β	96.152 ± 0.002°
γ	90°
Cell volume	2621.7 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0594
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for all reflections	0.0819
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334988.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4334988.cif
100874	2014-02-07	cif/ Adding structures of 4334988 via cif-deposit CGI script.	4334988.cif