Crystallography Open Database

Information card for entry 1505125

Preview

Structure parameters

Formula	C46 H62 O4
Calculated formula	C46 H62 O4
SMILES	CCCCCCOc1c(OCCCCCC)c(C#Cc2ccccc2)c(c(c1C#Cc1ccccc1)OCCCCCC)OCCCCCC
Title of publication	Alternating Arene−Perfluoroarene Poly(phenylene ethynylenes)
Authors of publication	Woody, Kathy B.; Bullock, Joseph E.; Parkin, Sean R.; Watson, Mark D.
Journal of publication	Macromolecules
Year of publication	2007
Journal volume	40
Journal issue	13
Pages of publication	4470
a	18.0411 ± 0.0004 Å
b	4.3133 ± 0.0001 Å
c	26.474 ± 0.0006 Å
α	90°
β	101.214 ± 0.001°
γ	90°
Cell volume	2020.79 ± 0.08 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
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	0.0424
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505125.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.	1505125.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505125.cif
45364	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505124, 1505125 via cif-deposit CGI script.	1505125.cif