Crystallography Open Database

Information card for entry 4003387

Preview

Coordinates	4003387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H59 N4 O4 S6
Calculated formula	C50 H59 N4 O4 S6
SMILES	s1c(c2sc(c3sc(c4sc(C5=N(=O)C(C([N]5=O)(C)C)(C)C)cc4)cc3)cc2CCCCCC)c(cc1c1sc(c2sc(C3=N(=O)C(C([N]3=O)(C)C)(C)C)cc2)cc1)CCCCCC
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	11.9625 ± 0.0002 Å
b	16.1003 ± 0.0003 Å
c	27.6827 ± 0.0005 Å
α	77.6816 ± 0.0015°
β	88.6733 ± 0.0015°
γ	84.4995 ± 0.0015°
Cell volume	5184.93 ± 0.16 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	0.1455
Residual factor for significantly intense reflections	0.107
Weighted residual factors for significantly intense reflections	0.2814
Weighted residual factors for all reflections included in the refinement	0.3105
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
231561 (current)	2019-11-22	cif/ Adding structures of 4003387 via cif-deposit CGI script.	4003387.cif