Crystallography Open Database

Information card for entry 4336987

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Structure parameters

Formula	C28 H40 Cu F24 K2 O12
Calculated formula	C28 H40 Cu F24 K2 O12
SMILES	[Cu]123[O]4C(C(F)(F)F)(C(F)(F)F)C([O]1[K]15([O](C)CC[O]1C)([O](C)CC[O]5C)[O]2C(C(F)(F)F)(C(F)(F)F)C([O]3[K]124([O](C)CC[O]1C)[O](C)CC[O]2C)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Title of publication	Structural and Electronic Properties of Old and New A2[M(pinF)2] Complexes
Authors of publication	Laleh Tahsini; Sarah E. Specht; June S. Lum; Joshua J. M. Nelson; Alexandra F. Long; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	14050 - 14063
a	11.019 ± 0.008 Å
b	18.149 ± 0.013 Å
c	11.924 ± 0.009 Å
α	90°
β	96.941 ± 0.01°
γ	90°
Cell volume	2367 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.0504
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4336987.cif
179472	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/69.	4336987.cif
103052	2014-02-25	cif/ Adding structures of 4336987 via cif-deposit CGI script.	4336987.cif