Crystallography Open Database

Information card for entry 1550375

Preview

Coordinates	1550375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H51.5 Cl6 S5
Calculated formula	C77 H51.5 Cl6 S5
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.s1c(c2c(c3c4c5c6c7c8c5c(cc(c8cc(c7cc(c6c3)c3ccccc3c3sc(cc3)C)c3ccccc3c3sc(cc3)C)c3ccccc3c3sc(cc3)C)c(c4)c3ccccc3c3sc(cc3)C)cccc2)ccc1C
Title of publication	Synthesis and Structural Features of Thiophene-fused Analogues of Warped Nanographene and Quintuple Helicene
Authors of publication	Lin, Hsing-An; Kato, Kenta; Segawa, Yasutomo; Scott, Lawrence T.; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2019
a	21.7713 ± 0.0006 Å
b	21.459 ± 0.0006 Å
c	27.4874 ± 0.0007 Å
α	90°
β	92.893 ± 0.003°
γ	90°
Cell volume	12825.5 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0899
Weighted residual factors for significantly intense reflections	0.2491
Weighted residual factors for all reflections included in the refinement	0.2702
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
212664 (current)	2018-12-20	cif/ Adding structures of 1550375 via cif-deposit CGI script.	1550375.cif