Crystallography Open Database

Information card for entry 1571055

Preview

Coordinates	1571055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C176 H176 O16 S8
Calculated formula	C176 H176 O16 S8
Title of publication	From π-conjugated macrocycles to heterocycloarenes based on benzo[2,1-<i>b</i>:3,4-<i>b</i>']dithiophene (BDTh): size- and geometry-dependent host-guest properties.
Authors of publication	An, Dongyue; Zhang, Rong; Zhu, Jiangyu; Wang, Teng; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	12
Pages of publication	4590 - 4601
a	19.1086 ± 0.0004 Å
b	21.5706 ± 0.0005 Å
c	22.0668 ± 0.0006 Å
α	107.294 ± 0.001°
β	108.154 ± 0.001°
γ	109.712 ± 0.001°
Cell volume	7266.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1232
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290873 (current)	2024-04-05	cif/ Updating files of 1571054, 1571055, 1571056, 1571057 Original log message: Adding full bibliography for 1571054--1571057.cif.	1571055.cif
289915	2024-02-22	cif/ Adding structures of 1571054, 1571055, 1571056, 1571057 via cif-deposit CGI script.	1571055.cif