Crystallography Open Database

Information card for entry 1574193

Preview

Coordinates	1574193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H78 S2
Calculated formula	C82 H78 S2
SMILES	s1c2c(c3c4cc(ccc4c4c(c13)cc(cc4)C(C)(C)C)C(C)(C)C)c1c(c3c4c(c5c(cc4)c4c6c(c7c8c(sc7c4cc5)c4cc(C(C)(C)C)ccc4c4c8cc(cc4)C(C)(C)C)cc(cc6)C(C)(C)C)ccc23)ccc(c1)C(C)(C)C
Title of publication	Thiophene-backbone Arcuate Graphene Nanoribbons: Shotgun Synthesis and Length dependent Properties
Authors of publication	zhang, Ruiying; Chen, Xinyu; Zhu, Ling-Yun; Huang, Yanxia; Zhai, Ziang; wang, Qiang; wang, lingding; wang, Taosong; wang, weizhen; Ye, Ke-Yin; Li, Yuanming
Journal of publication	Chemical Science
Year of publication	2025
a	10.3995 ± 0.0002 Å
b	16.4712 ± 0.0002 Å
c	40.5773 ± 0.0005 Å
α	90°
β	91.448 ± 0.001°
γ	90°
Cell volume	6948.36 ± 0.18 Å³
Cell temperature	100 ± 0.9 K
Ambient diffraction temperature	100 ± 0.9 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.2132
Weighted residual factors for all reflections included in the refinement	0.2214
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	micro-focusmetaljet
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298526 (current)	2025-03-20	cif/ Adding structures of 1574192, 1574193 via cif-deposit CGI script.	1574193.cif