Crystallography Open Database

Information card for entry 1513805

Preview

Coordinates	1513805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H90 N4 O34 S4
Calculated formula	C64 H66 N4 O34 S4
SMILES	c1cc2ccc3c4c2[n+](c1)CC[n+]4ccc3.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4.[O-]S(=O)(=O)c1ccc2c3c1c(OCCOCCOCCOCCOc1ccc(c4c(OCCOCCOCCOCCO2)ccc(c14)S(=O)(=O)[O-])S(=O)(=O)[O-])ccc3S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Thermodynamics and Structures of Complexation between Tetrasulfonated 1,5-Dinaphtho-38-crown-10 and Diquaternary Salts in Aqueous Solution.
Authors of publication	Zhang, Ying-Ming; Wang, Ze; Chen, Ling; Song, Hai-Bin; Liu, Yu
Journal of publication	The journal of physical chemistry. B
Year of publication	2014
Journal volume	118
Journal issue	9
Pages of publication	2433 - 2441
a	31.15 ± 0.006 Å
b	16.287 ± 0.003 Å
c	14.681 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7448 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1952
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1513805.cif
106747	2014-03-15	cif/ Adding structures of 1513805 via cif-deposit CGI script.	1513805.cif