Crystallography Open Database

Information card for entry 7245591

Preview

Coordinates	7245591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F3 N2 O6 S
Calculated formula	C21 H19 F3 N2 O6 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.O=C(Nc1c[n+](c2ccccc2c1)CC(=O)OCC)c1ccccc1
Title of publication	Efficient fluorescent recognition of ATP/GTP by a water-soluble bisquinolinium pyridine-2,6-dicarboxamide compound. Crystal structures, spectroscopic studies and interaction mode with DNA
Authors of publication	Viviano-Posadas, Alejandro O.; Romero-Mendoza, Ulises; Bazany-Rodríguez, Iván J.; Velázquez-Castillo, Rocío V.; Martínez-Otero, Diego; Bautista-Renedo, Joanatan M.; González-Rivas, Nelly; Galindo-Murillo, Rodrigo; Salomón-Flores, María K.; Dorazco-González, Alejandro
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	43
Pages of publication	27826 - 27838
a	9.3162 ± 0.0002 Å
b	15.1106 ± 0.0004 Å
c	15.1042 ± 0.0004 Å
α	90°
β	93.2292 ± 0.0018°
γ	90°
Cell volume	2122.89 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278274 (current)	2022-09-30	cif/ Adding structures of 7245590, 7245591 via cif-deposit CGI script.	7245591.cif