Crystallography Open Database

Information card for entry 7223662

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Structure parameters

Formula	C80 H112 O20 S8
Calculated formula	C80 H112 O20 S8
SMILES	Oc1cc(O)c2cc1[C@@H](c1c(cc(O)c([C@@H](c3c(O)cc(O)c(c3)[C@H](c3c(cc(O)c([C@H]2c2ccc(cc2)OC(C)C)c3)O)c2ccc(cc2)OC(C)C)c2ccc(cc2)OC(C)C)c1)O)c1ccc(cc1)OC(C)C.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O
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	12.108 ± 0.0012 Å
b	13.5922 ± 0.0013 Å
c	26.446 ± 0.003 Å
α	88.602 ± 0.001°
β	85.738 ± 0.001°
γ	83.463 ± 0.001°
Cell volume	4311.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0995
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223662.cif
208944	2018-07-10	Fixing several Z values and formula	7223662.cif
171865	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.	7223662.cif