Crystallography Open Database

Information card for entry 1560720

Preview

Coordinates	1560720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 N8 S6
Calculated formula	C42 H48 N8 S6
SMILES	s1c2sc3cc2cc1C=NCCN1CCN=Cc2sc4sc(cc4c2)C=NCCN(CCN=Cc2sc4sc(cc4c2)C=NCC1)CCN=C3.C1CCCCC1
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	14.1011 ± 0.0009 Å
b	14.1412 ± 0.0008 Å
c	41.847 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8344.6 ± 0.9 Å³
Cell temperature	120.72 K
Ambient diffraction temperature	120.72 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1560720.cif
265924	2021-06-05	cif/ Updating files of 1560718, 1560719, 1560720 Original log message: Adding full bibliography for 1560718--1560720.cif.	1560720.cif
262316	2021-02-28	cif/ Adding structures of 1560718, 1560719, 1560720 via cif-deposit CGI script.	1560720.cif