Crystallography Open Database

Information card for entry 7241053

Preview

Coordinates	7241053.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Isoquinoline+Trifluoroacetate
Chemical name	1
Formula	C11 H8 F3 N O2
Calculated formula	C11 H8 F3 N O2
SMILES	[nH+]1cc2c(cc1)cccc2.FC(F)(F)C(=O)[O-]
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	4.7905 ± 0.0003 Å
b	10.1855 ± 0.0007 Å
c	11.2559 ± 0.0009 Å
α	78.836 ± 0.001°
β	80.287 ± 0.002°
γ	80.584 ± 0.002°
Cell volume	526.21 ± 0.06 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.1334
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	7241053.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.	7241053.cif