Crystallography Open Database

Information card for entry 1564340

Preview

Coordinates	1564340.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1^4^,7^4^:1^6^,3^6^:3^4^,5^6^:5^4^,7^6^-Tetrakis(4,5-dihydroxy[1,2]benzeno)-2,4,6,8-tetraethyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
Formula	C143 H154.89 Br Cl1.11 N O23.63
Calculated formula	C143 H154.89 Br Cl1.11 N O23.63
Title of publication	Rigid, biconical hydrogen-bonded dimers that strongly encapsulate cationic guests in solution and the solid state
Authors of publication	Smith, Jordan N.; Ennis, Courtney; Lucas, Nigel T.
Journal of publication	Chemical Science
Year of publication	2021
a	16.8535 ± 0.0002 Å
b	17.7481 ± 0.0002 Å
c	26.0471 ± 0.0004 Å
α	82.901 ± 0.001°
β	71.963 ± 0.001°
γ	64.534 ± 0.001°
Cell volume	6688.07 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1654
Weighted residual factors for all reflections included in the refinement	0.1815
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
268033 (current)	2021-08-12	cif/ Adding structures of 1564340 via cif-deposit CGI script.	1564340.cif