Crystallography Open Database

Information card for entry 7223655

Preview

Coordinates	7223655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H144 O28 S12
Calculated formula	C92 H144 O28 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	13.5643 ± 0.001 Å
b	14.1911 ± 0.0011 Å
c	15.9372 ± 0.0012 Å
α	110.429 ± 0.004°
β	109.634 ± 0.004°
γ	92.886 ± 0.005°
Cell volume	2658.4 ± 0.4 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	0.1214
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1725
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7223655.cif