Crystallography Open Database

Information card for entry 1564355

Preview

Coordinates	1564355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H72 O18
Calculated formula	C66 H72 O18
SMILES	O1Cc2c(COc3c(OCCOCCOCCOc4c1cccc4)cccc3)c1COc3ccccc3OCCOCCOCCOc3ccccc3OCc1c1COc3ccccc3OCCOCCOCCOc3ccccc3OCc21
Title of publication	Trimacrocyclic hexasubstituted benzene linked by labile octahedral [X(CHCl3)6]– clusters
Authors of publication	Lai, Zhenzhen; Li, Aimin; Peng, Sangshan; Sessler, Jonathan L.; He, Qing
Journal of publication	Chemical Science
Year of publication	2021
a	16.25 ± 0.008 Å
b	18.296 ± 0.007 Å
c	25.707 ± 0.012 Å
α	98.113 ± 0.01°
β	91.34 ± 0.009°
γ	108.395 ± 0.01°
Cell volume	7161 ± 6 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1685
Residual factor for significantly intense reflections	0.1093
Weighted residual factors for significantly intense reflections	0.31
Weighted residual factors for all reflections included in the refinement	0.3558
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1564355.cif
268055	2021-08-13	cif/ Adding structures of 1564355, 1564356, 1564357, 1564358, 1564359 via cif-deposit CGI script.	1564355.cif