Crystallography Open Database

Information card for entry 1503788

Preview

Coordinates	1503788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H52 O18 S4
Calculated formula	C42 H52 O18 S4
SMILES	S1(=O)(=O)Oc2cc(OS(=O)(=O)c3c(OCCC)cc(OCCC)c(S(=O)(=O)Oc4cc(OS(=O)(=O)c5cc1c(OCCC)cc5OCCC)ccc4)c3)ccc2.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	18.02 ± 0.003 Å
b	18.02 ± 0.003 Å
c	7.3542 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2388.1 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176729 (current)	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.	1503788.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503788.cif
39078	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503788 via cif-deposit CGI script.	1503788.cif