Crystallography Open Database

Information card for entry 7223660

Preview

Coordinates	7223660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H120 O24 S12
Calculated formula	C80 H120 O24 S12
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	13.6701 ± 0.0002 Å
b	16.5031 ± 0.0003 Å
c	21.1363 ± 0.0003 Å
α	90°
β	99.896 ± 0.001°
γ	90°
Cell volume	4697.38 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1532
Residual factor for significantly intense reflections	0.1465
Weighted residual factors for significantly intense reflections	0.4846
Weighted residual factors for all reflections included in the refinement	0.4988
Goodness-of-fit parameter for all reflections included in the refinement	2.554
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7223660.cif