Crystallography Open Database

Information card for entry 7218847

Preview

Coordinates	7218847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H60 N2 O12 S2
Calculated formula	C58 H60 N2 O12 S2
SMILES	C(c1ccccc1)(c1ccccc1)([NH3+])c1ccccc1.[O-]S(=O)(=O)c1cc(ccc1O)c1cc(S(=O)(=O)[O-])c(O)cc1.O1CCOCC1.O1CCOCC1.C(c1ccccc1)(c1ccccc1)([NH3+])c1ccccc1
Title of publication	Influence of solvents and assembly on the supramolecular patterns and luminescent properties of organic salts comprising 4,4’-dihydroxybiphenyl-3,3’-disulfonate and triphenylmethanaminium
Authors of publication	Li, Ya-Nan; Huo, Li-Hua; Yu, Yi-Zhe; Ge, Fa-Yuan; Deng, Zhao-Peng; Zhu, Zhi-Biao; Gao, Shan
Journal of publication	RSC Adv.
Year of publication	2014
a	9.0753 ± 0.0008 Å
b	13.0083 ± 0.0009 Å
c	13.1464 ± 0.0012 Å
α	63.421 ± 0.008°
β	75.925 ± 0.008°
γ	72.752 ± 0.007°
Cell volume	1314.4 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
180519 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218847.cif
127566	2014-11-20	cif/ Adding structures of 7218837, 7218838, 7218839, 7218840, 7218841, 7218842, 7218843, 7218844, 7218845, 7218846, 7218847, 7218848, 7218849 via cif-deposit CGI script.	7218847.cif