Crystallography Open Database

Information card for entry 1504675

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Structure parameters

Formula	C18 H5 F5
Calculated formula	C18 H5 F5
SMILES	Fc1c(C#CC#CC#Cc2ccccc2)c(F)c(F)c(F)c1F
Title of publication	Synthesis and solid-state structure of perfluorophenyl end-capped polyynes.
Authors of publication	Kendall, Jamie; McDonald, Robert; Ferguson, Michael J.; Tykwinski, Rik R.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	11
Pages of publication	2163 - 2166
a	7.3722 ± 0.0006 Å
b	7.9609 ± 0.001 Å
c	13.2604 ± 0.0012 Å
α	101.447 ± 0.009°
β	91.357 ± 0.007°
γ	114.541 ± 0.007°
Cell volume	688.93 ± 0.13 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504675.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.	1504675.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504675.cif
42278	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504675, 1504676, 1504677 via cif-deposit CGI script.	1504675.cif