Crystallography Open Database

Information card for entry 7241054

Preview

Coordinates	7241054.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Isoquinoline+Benzenesulfonate
Chemical name	3
Formula	C15 H13 N O3 S
Calculated formula	C15 H13 N O3 S
SMILES	[nH+]1cc2c(cc1)cccc2.S(=O)(=O)([O-])c1ccccc1
Title of publication	Fluorescence enhancement of quinolines by protonation
Authors of publication	Tervola, Essi; Truong, Khai-Nghi; Ward, Jas S.; Priimagi, Arri; Rissanen, Kari
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	49
Pages of publication	29385 - 29393
a	7.8573 ± 0.0009 Å
b	11.828 ± 0.0015 Å
c	16.5782 ± 0.0019 Å
α	90°
β	96.242 ± 0.003°
γ	90°
Cell volume	1531.6 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
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	0.1027
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.1976
Weighted residual factors for all reflections included in the refinement	0.2104
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
258123 (current)	2020-10-06	cif/ Updating files of 7241053, 7241054, 7241055, 7241056, 7241057, 7241058, 7241059, 7241060, 7241061, 7241062, 7241063, 7241064, 7241065, 7241066 Original log message: Adding full bibliography for 7241053--7241066.cif.	7241054.cif
255293	2020-08-13	cif/ Adding structures of 7241053, 7241054, 7241055, 7241056, 7241057, 7241058, 7241059, 7241060, 7241061, 7241062, 7241063, 7241064, 7241065, 7241066 via cif-deposit CGI script.	7241054.cif