Crystallography Open Database

Information card for entry 1516623

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Structure parameters

Formula	C15 H6 F19 N O2
Calculated formula	C15 H6 F19 N O2
SMILES	[nH+]1ccccc1.[O-]C(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Title of publication	Extraction of pyridines into fluorous solvents based on hydrogen bond complex formation with carboxylic acid receptors.
Authors of publication	O'Neal, Kristi L; Geib, Steven; Weber, Stephen G.
Journal of publication	Analytical chemistry
Year of publication	2007
Journal volume	79
Journal issue	8
Pages of publication	3117 - 3125
a	9.777 ± 0.002 Å
b	10.96 ± 0.002 Å
c	19.356 ± 0.004 Å
α	96.59 ± 0.03°
β	100.37 ± 0.03°
γ	91.1 ± 0.03°
Cell volume	2025.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.186
Residual factor for significantly intense reflections	0.1669
Weighted residual factors for significantly intense reflections	0.4511
Weighted residual factors for all reflections included in the refinement	0.4582
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1516623.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.	1516623.cif
116906	2014-06-14	cif/ Adding structures of 1516623 via cif-deposit CGI script.	1516623.cif