Crystallography Open Database

Information card for entry 4038114

Preview

Coordinates	4038114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8 O2 S2
Calculated formula	C15 H8 O2 S2
SMILES	S1C2(Sc3ccccc13)C(=O)c1ccccc1C2=O
Title of publication	Spiroconjugated Donor-σ-Acceptor Charge-Transfer Dyes: Effect of the π-Subsystems on the Optoelectronic Properties.
Authors of publication	Wössner, Jan S; Esser, Birgit
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	5048 - 5057
a	9.424 ± 0.009 Å
b	9.68 ± 0.009 Å
c	13.829 ± 0.01 Å
α	90°
β	94.214 ± 0.006°
γ	90°
Cell volume	1258.1 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0371
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250097 (current)	2020-04-04	cif/ Updating files of 4038114, 4038115, 4038116, 4038117, 4038118, 4038119, 4038120, 4038121, 4038122, 4038123, 4038124 Original log message: Adding full bibliography for 4038114--4038124.cif.	4038114.cif
249756	2020-03-27	cif/ Adding structures of 4038114, 4038115, 4038116, 4038117, 4038118, 4038119, 4038120, 4038121, 4038122, 4038123, 4038124 via cif-deposit CGI script.	4038114.cif