Crystallography Open Database

Information card for entry 7241677

Preview

Coordinates	7241677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cl N O4 S
Calculated formula	C21 H16 Cl N O4 S
SMILES	Cl(=O)(=O)(=O)[O-].s1c(c(cc1c1ccccc1)c1ccccc1)c1cc[nH+]cc1
Title of publication	Aggregation induced emission in one easy step: pyridinium AIEgens and counter ion effect
Authors of publication	Leduskrasts, Kaspars; Suna, Edgars
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	62
Pages of publication	38107 - 38113
a	7.7267 ± 0.0002 Å
b	13.0423 ± 0.0003 Å
c	36.875 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3716.04 ± 0.16 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	6
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	0.0726
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.1832
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259587 (current)	2020-12-06	cif/ Adding structures of 7241675, 7241676, 7241677, 7241678, 7241679, 7241680 via cif-deposit CGI script.	7241677.cif