Crystallography Open Database

Information card for entry 1566077

Preview

Coordinates	1566077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C130 H44 S4
Calculated formula	C130 H44 S4
SMILES	c12c3ccc4c(cc(c5ccc(c6ccc(cc6)c6ccc(cc6)c6ccc(c7ccc8c(cc(c9ccc(c%10ccc(c%11ccc(c(cc1)cc2)cc%11)cc%10)cc9)cc8)c7)cc6)cc5)cc4)c3.c12c3c4c5c6c7c8c9c(c26)c2c1c1c6c3c3c4c4c%10c%11c%12c%13c%14c%10c%10c4c5c7c4c%10c5c7c%10c%15c(c%145)c%13c5c%13c%15c%14c%10c(c9c9c2c2c1c1c6c(c3%11)c%12c5c1c%13c2c%149)c8c47.C(=S)=S.C(=S)=S
Title of publication	Phenylene segments of zigzag carbon nanotubes synthesized by metal-mediated dimerization
Authors of publication	Chen, Xuan-Wen; Chu, Ke-Shan; Wei, Rong-Jing; Qiu, Zhen-Lin; Tang, Chun; Tan, Yuan-Zhi
Journal of publication	Chemical Science
Year of publication	2022
a	11.972 ± 0.0002 Å
b	21.5606 ± 0.0004 Å
c	15.2604 ± 0.0003 Å
α	90°
β	100.313 ± 0.002°
γ	90°
Cell volume	3875.43 ± 0.13 Å³
Cell temperature	99.8 ± 0.7 K
Ambient diffraction temperature	99.8 ± 0.7 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	0.0617
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272165 (current)	2022-01-21	cif/ Adding structures of 1566073, 1566074, 1566075, 1566076, 1566077, 1566078 via cif-deposit CGI script.	1566077.cif