Crystallography Open Database

Information card for entry 1574009

Preview

Coordinates	1574009.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Aminopyrazine triflate
Formula	C9 H11 F3 N6 O3 S
Calculated formula	C9 H11 F3 N6 O3 S
SMILES	S(=O)(=O)(C(F)(F)F)[O-].Nc1nccnc1.Nc1ncc[nH+]c1
Title of publication	Optimizing optical anisotropy in low-dimensional structures <i>via</i> intralayer hydrogen bonding modulation and anionic substitution.
Authors of publication	Arif, Muhammad; Liu, Xu; Jia, Hangwei; Yang, Zhihua; Hou, Xueling; Pan, Shilie
Journal of publication	Materials horizons
Year of publication	2025
Journal volume	12
Journal issue	10
Pages of publication	3538 - 3545
a	8.658 ± 0.003 Å
b	8.791 ± 0.003 Å
c	9.477 ± 0.003 Å
α	71.944 ± 0.012°
β	81.828 ± 0.012°
γ	83.043 ± 0.012°
Cell volume	676.6 ± 0.4 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
301189 (current)	2025-07-06	cif/ Updating files of 1574003, 1574004, 1574005, 1574006, 1574007, 1574008, 1574009 Original log message: Adding full bibliography for 1574003--1574009.cif.	1574009.cif
297903	2025-02-27	cif/ Adding structures of 1574003, 1574004, 1574005, 1574006, 1574007, 1574008, 1574009 via cif-deposit CGI script.	1574009.cif