Crystallography Open Database

Information card for entry 7223652

Preview

Coordinates	7223652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H132 O30 S14
Calculated formula	C56 H36 O16
SMILES	Oc1c2cc(c(O)c1O)C(c1cc(C(c3cc(C(c4cc(c(O)c(O)c4O)C2c2c(OC)cccc2)c2c(OC)cccc2)c(O)c(c3O)O)c2c(OC)cccc2)c(O)c(O)c1O)c1ccccc1OC
Title of publication	Syntheses and characterization of aryl-substituted pyrogallol[4]arenes and resorcin[4]arenes
Authors of publication	Pfeiffer, Constance R.; Feaster, Kyle A.; Dalgarno, Scott J.; Atwood, Jerry L.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	222
a	13.312 ± 0.0003 Å
b	17.0039 ± 0.0004 Å
c	22.7649 ± 0.0005 Å
α	105.34 ± 0.001°
β	102.612 ± 0.001°
γ	106.369 ± 0.001°
Cell volume	4522.76 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1907
Residual factor for significantly intense reflections	0.1669
Weighted residual factors for significantly intense reflections	0.5569
Weighted residual factors for all reflections included in the refinement	0.5766
Goodness-of-fit parameter for all reflections included in the refinement	2.49
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
171865 (current)	2016-01-01	cif/ Adding structures of 7223651, 7223652, 7223653, 7223654, 7223655, 7223656, 7223657, 7223658, 7223659, 7223660, 7223661, 7223662, 7223663 via cif-deposit CGI script.	7223652.cif