Crystallography Open Database

Information card for entry 1503792

Preview

Coordinates	1503792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H76 N2 O18 S4
Calculated formula	C66 H76 N2 O18 S4
SMILES	S1(=O)(=O)Oc2cc3cc(OS(=O)(=O)c4c(OCCC(C)C)cc5cc(OCCC(C)C)c(S(=O)(=O)Oc6cc7cc(OS(=O)(=O)c8cc9c(cc8OCCC(C)C)cc(OCCC(C)C)c1c9)ccc7cc6)cc5c4)ccc3cc2.O=CN(C)C.O=CN(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	13.203 ± 0.003 Å
b	12.335 ± 0.003 Å
c	20.643 ± 0.004 Å
α	90°
β	100.89 ± 0.03°
γ	90°
Cell volume	3301.4 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1838
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1503792.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503792.cif
39082	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503792 via cif-deposit CGI script.	1503792.cif