Crystallography Open Database

Information card for entry 1503791

Preview

Coordinates	1503791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H94 O21 S4
Calculated formula	C71 H94 O21 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	9.594 ± 0.0019 Å
b	13.94 ± 0.003 Å
c	15.684 ± 0.003 Å
α	110.19 ± 0.03°
β	99.46 ± 0.03°
γ	98.73 ± 0.03°
Cell volume	1892 ± 0.9 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0611
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1185
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
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.	1503791.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503791.cif
39081	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503791 via cif-deposit CGI script.	1503791.cif