Crystallography Open Database

Information card for entry 4003386

Preview

Coordinates	4003386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 N4 O4 S2
Calculated formula	C22 H28 N4 O4 S2
Title of publication	Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure, and Excited State Dynamics
Authors of publication	Huang, Yiming; Xu, Zihao; Jin, Shijian; Li, Chenyang; Warncke, Kurt; Evangelista, Francesco A.; Lian, Tianquan; Egap, Eilaf
Journal of publication	Chemistry of Materials
Year of publication	2018
Journal volume	30
Journal issue	21
Pages of publication	7840
a	8.6033 ± 0.0019 Å
b	11.704 ± 0.003 Å
c	12.974 ± 0.004 Å
α	67.75 ± 0.003°
β	76.075 ± 0.004°
γ	70.501 ± 0.003°
Cell volume	1130 ± 0.5 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	0.1198
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
231560 (current)	2019-11-22	cif/ Adding structures of 4003386 via cif-deposit CGI script.	4003386.cif