Crystallography Open Database

Information card for entry 8107657

Preview

Coordinates	8107657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 Cl N2 O5 S2
Calculated formula	C25 H23 Cl N2 O5 S2
SMILES	c1(ccc(c[nH+]1)c1c(cc(cn1)Cl)c1ccc(cc1)S(=O)(=O)C)C.c1(ccc(cc1)C)S(=O)(=O)[O-]
Title of publication	The crystal structure of 5-chloro-6′-methyl-3-(4-(methylsulfonyl)phenyl)-[2,3′-bipyridin]-1′-ium 4-methylbenzenesulfonate
Authors of publication	Fang, Yu; Zhang, Cheng; Yin, Meng-Qing; Yang, Xiao-Die; Ma, Wen-Jing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1051 - 1053
a	36.911 ± 0.009 Å
b	9.931 ± 0.002 Å
c	14.795 ± 0.003 Å
α	90°
β	112.32 ± 0.03°
γ	90°
Cell volume	5017 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.0785
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
287730 (current)	2023-11-22	cif/ Adding structures of 8107657 via cif-deposit CGI script.	8107657.cif