Crystallography Open Database

Information card for entry 1503790

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Structure parameters

Formula	C58 H72 O18 S4
Calculated formula	C58 H72 O18 S4
SMILES	S1(=O)(=O)Oc2ccc3ccc(OS(=O)(=O)c4cc(S(=O)(=O)Oc5ccc6ccc(OS(=O)(=O)c7cc1c(OCCCCC)cc7OCCCCC)cc6c5)c(OCCCCC)cc4OCCCCC)cc3c2.O=C(C)C.O=C(C)C
Title of publication	One-pot formation and characterization of macrocyclic aromatic tetrasulfonates.
Authors of publication	Geng, Mingwei; Zhang, Dechun; Wu, Xiangxiang; He, Lan; Gong, Bing
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	4
Pages of publication	923 - 926
a	12.171 ± 0.002 Å
b	29.543 ± 0.006 Å
c	17.148 ± 0.003 Å
α	90°
β	101.92 ± 0.03°
γ	90°
Cell volume	6033 ± 2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503790.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503790.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503790.cif
39080	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503790 via cif-deposit CGI script.	1503790.cif