Crystallography Open Database

Information card for entry 4108238

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Structure parameters

Formula	C32 H33 F5 O5
Calculated formula	C32 H33 F5 O5
SMILES	Fc1c(C(=O)OCC#CC#CCOC(=O)c2ccc(OCCCCCCCCCCCC)cc2)c(F)c(F)c(F)c1F
Title of publication	Soluble Poly(diacetylene)s Using the Perfluorophenyl-Phenyl Motif as a Supramolecular Synthon
Authors of publication	Rui Xu; W. Bernd Schweizer; Holger Frauenrath
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	11437 - 11445
a	5.9798 ± 0.0001 Å
b	7.3408 ± 0.0002 Å
c	32.9975 ± 0.0007 Å
α	87.5755 ± 0.0009°
β	87.6095 ± 0.0008°
γ	85.7851 ± 0.001°
Cell volume	1442.18 ± 0.06 Å³
Cell temperature	153 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.1886
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

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