Crystallography Open Database

Information card for entry 1542278

Preview

Coordinates	1542278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H68 B2 S4
Calculated formula	C52 H68 B2 S4
SMILES	s1c(ccc1c1sc(cc1)B(c1sccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)B(c1sccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Luminescent Main-Chain Organoborane Polymers: Highly Robust, Electron-Deficient Poly(oligothiophene borane)s via Stille Coupling Polymerization
Authors of publication	Yin, Xiaodong; Guo, Fang; Lalancette, Roger A.; Jäkle, Frieder
Journal of publication	Macromolecules
Year of publication	2016
Journal volume	49
Journal issue	2
Pages of publication	537
a	9.0044 ± 0.0002 Å
b	16.9419 ± 0.0004 Å
c	15.943 ± 0.0003 Å
α	90°
β	95.155 ± 0.001°
γ	90°
Cell volume	2422.29 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.044
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
175802 (current)	2016-02-04	cif/ Updating files of 1542278 Original log message: Adding full bibliography for 1542278.cif.	1542278.cif
174462	2016-01-15	cif/ Adding structures of 1542278 via cif-deposit CGI script.	1542278.cif