Crystallography Open Database

Information card for entry 1518259

Preview

Coordinates	1518259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 B Br S2
Calculated formula	C40 H42 B Br S2
SMILES	Brc1sc(cc1CCCCCC)c1sccc1C#Cc1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1
Title of publication	Regioregular Organoborane-Functionalized Poly(3-alkynylthiophene)s
Authors of publication	Guo, F.; Yin, X.; Pammer, F.; Cheng, F.; Fernandez, D.; Lalancette, R. A.; Jäkle, F.
Journal of publication	Macromolecules
Year of publication	2014
Journal volume	47
Journal issue	22
Pages of publication	7831
a	7.6569 ± 0.0002 Å
b	11.8132 ± 0.0002 Å
c	20.0558 ± 0.0004 Å
α	101.899 ± 0.0008°
β	99.735 ± 0.001°
γ	99.57 ± 0.0008°
Cell volume	1711.09 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.026
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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