Crystallography Open Database

Information card for entry 1574192

Preview

Coordinates	1574192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H80 Cl6 O4 S2
Calculated formula	C84 H80 Cl6 O4 S2
SMILES	S1(=O)(=O)c2c(c3c(ccc(c3)C(C)(C)C)c3c2ccc2c4c(c5c(c6S(=O)(=O)c7c8cc(ccc8c8c(cc(C(C)(C)C)cc8)c7c6c6c5ccc(c6)C(C)(C)C)C(C)(C)C)cc4)ccc32)c2c1c1c(c3c2cc(C(C)(C)C)cc3)ccc(c1)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Thiophene-backbone arcuate graphene nanoribbons: shotgun synthesis and length dependent properties
Authors of publication	Zhang, Ruiying; Chen, Xinyu; Zhu, Lingyun; Huang, Yanxia; Zhai, Zi'ang; Wang, Qiang; Wang, Lingding; Wang, Taosong; Wang, Wei-Zhen; Ye, Ke-Yin; Li, Yuanming
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	17
Pages of publication	7366 - 7373
a	25.5478 ± 0.0005 Å
b	20.7666 ± 0.0002 Å
c	31.3909 ± 0.0005 Å
α	90°
β	110.188 ± 0.002°
γ	90°
Cell volume	15631 ± 0.5 Å³
Cell temperature	100 ± 0.4 K
Ambient diffraction temperature	100 ± 0.4 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.2435
Weighted residual factors for all reflections included in the refinement	0.2535
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300582 (current)	2025-07-06	cif/ Updating files of 1574192, 1574193 Original log message: Adding full bibliography for 1574192--1574193.cif.	1574192.cif
298526	2025-03-20	cif/ Adding structures of 1574192, 1574193 via cif-deposit CGI script.	1574192.cif