Crystallography Open Database

Information card for entry 4514456

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Structure parameters

Formula	C30 H38 N2 S4
Calculated formula	C30 H38 N2 S4
SMILES	s1c2c(c3n(c4c(c13)scc4)C[C@H](CC)CCCC)sc1c2n(c2c1scc2)C[C@@H](CC)CCCC
Title of publication	Influences of Structural Modification of S, N-Hexacenes on the Morphology and OFET Characteristics.
Authors of publication	Huang, Yi-Fan; Wang, Chun-Kai; Lai, Bo-Han; Chung, Chin-Lung; Chen, Chin-Yi; Ciou, Guan-Ting; Wong, Ken-Tsung; Wang, Chien-Lung
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	24
Pages of publication	21756 - 21765
a	14.263 ± 0.003 Å
b	5.4465 ± 0.0011 Å
c	19.286 ± 0.003 Å
α	90°
β	99.215 ± 0.014°
γ	90°
Cell volume	1478.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1518
Residual factor for significantly intense reflections	0.1128
Weighted residual factors for significantly intense reflections	0.2911
Weighted residual factors for all reflections included in the refinement	0.3379
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514456.cif
219645	2019-10-28	cif/ Adding structures of 4514456 via cif-deposit CGI script.	4514456.cif