Crystallography Open Database

Information card for entry 7223657

Preview

Coordinates	7223657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H99.8 O23 S7
Calculated formula	C86 H99.8 O23 S7
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	12.3525 ± 0.0006 Å
b	13.8124 ± 0.0008 Å
c	15.0196 ± 0.0008 Å
α	112.326 ± 0.002°
β	112.595 ± 0.002°
γ	93.556 ± 0.002°
Cell volume	2122.7 ± 0.2 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	0.1651
Residual factor for significantly intense reflections	0.135
Weighted residual factors for significantly intense reflections	0.4052
Weighted residual factors for all reflections included in the refinement	0.4342
Goodness-of-fit parameter for all reflections included in the refinement	1.828
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
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.	7223657.cif