Crystallography Open Database

Information card for entry 1503789

Preview

Coordinates	1503789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H58 O17 S4
Calculated formula	C45 H58 O17 S4
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	17.984 ± 0.004 Å
b	19.53 ± 0.004 Å
c	28.447 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	9991 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	0.913
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.	1503789.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503789.cif
39079	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503789 via cif-deposit CGI script.	1503789.cif