Crystallography Open Database

Information card for entry 1560718

Preview

Coordinates	1560718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 Cl6 N8 S6
Calculated formula	C38 H38 Cl6 N8 S6
SMILES	s1c2C=NCCN3CCN=Cc4sc5sc(cc5c4)C=NCCN(CCN=Cc4sc1c(c4)c2)CCN=Cc1sc2sc(cc2c1)C=NCC3.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Selective adsorptive separation of cyclohexane over benzene using thienothiophene cages
Authors of publication	Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Maaliki, Carine; Jacquemin, Johan; Huang, Feihe; Khashab, Niveen M.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	14
Pages of publication	5315 - 5318
a	10.2559 ± 0.0003 Å
b	15.7584 ± 0.0005 Å
c	16.1989 ± 0.0006 Å
α	67.534 ± 0.001°
β	71.56 ± 0.001°
γ	75.75 ± 0.001°
Cell volume	2271.55 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265924 (current)	2021-06-05	cif/ Updating files of 1560718, 1560719, 1560720 Original log message: Adding full bibliography for 1560718--1560720.cif.	1560718.cif
262316	2021-02-28	cif/ Adding structures of 1560718, 1560719, 1560720 via cif-deposit CGI script.	1560718.cif