Crystallography Open Database

Information card for entry 2108527

Preview

Coordinates	2108527.cif
Structure factors	2108527.hkl
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H36 N2 S5 Si2
Calculated formula	C40 H28 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	10.0612 ± 0.0005 Å
b	14.6933 ± 0.0006 Å
c	14.3275 ± 0.0009 Å
α	72.2555 ± 0.0005°
β	71.6334 ± 0.0005°
γ	87.9619 ± 0.0004°
Cell volume	1910.25 ± 0.17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.3198
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for significantly intense reflections	1.63
Goodness-of-fit parameter for all reflections included in the refinement	1.26
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.	2108527.cif 2108527.hkl