Crystallography Open Database

Information card for entry 1504677

Preview

Coordinates	1504677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H10 F10
Calculated formula	C40 H10 F10
SMILES	Fc1c(C#CC#CC#CC#Cc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.C(#CC#CC#CC#Cc1ccccc1)c1ccccc1
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	7.3625 ± 0.001 Å
b	7.8987 ± 0.0011 Å
c	14.684 ± 0.002 Å
α	82.017 ± 0.002°
β	80.119 ± 0.002°
γ	65.267 ± 0.002°
Cell volume	761.95 ± 0.18 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	0.0756
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176729 (current)	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.	1504677.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504677.cif
42278	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504675, 1504676, 1504677 via cif-deposit CGI script.	1504677.cif