Crystallography Open Database

Information card for entry 2108528

Preview

Coordinates	2108528.cif
Structure factors	2108528.hkl
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 N2 S5 Si2
Calculated formula	C40 H36 N2 S5 Si2
SMILES	s1nc2c(ccc(c3ccc(cc3)c3sc(cc3)c3sc([Si](C)(C)C)cc3)c2n1)c1ccc(cc1)c1sc(cc1)c1sc([Si](C)(C)C)cc1
Title of publication	Highly luminescent crystals of a novel linear π-conjugated thiophene‒phenylene co-oligomer with a benzothiadiazole fragment
Authors of publication	Postnikov, Valery A.; Sorokina, Nataliya I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Grebenev, Vadim V.; Voloshin, Alexey E.; Borshchev, Oleg V.; Skorotetcky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergei A.
Journal of publication	Acta Crystallographica Section B
Year of publication	2019
Journal volume	75
Journal issue	6
a	9.805 ± 0.001 Å
b	14.4191 ± 0.0007 Å
c	14.4368 ± 0.0009 Å
α	72.3867 ± 0.0005°
β	72.9136 ± 0.0005°
γ	87.8897 ± 0.0004°
Cell volume	1856.5 ± 0.2 Å³
Cell temperature	85.02 ± 0.1 K
Ambient diffraction temperature	85.02 ± 0.1 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	0.1658
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for significantly intense reflections	1.49
Goodness-of-fit parameter for all reflections included in the refinement	1.24
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
227863 (current)	2019-11-15	cif/ hkl/ Adding structures of 2108527, 2108528 via cif-deposit CGI script.	2108528.cif 2108528.hkl