Crystallography Open Database

Information card for entry 7060955

Preview

Coordinates	7060955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N5 O3 P
Calculated formula	C21 H22 N5 O3 P
Title of publication	Synthesis, structural characterization and cytotoxicity of a new proton transfer compound based on 2,4-diamino-1,3,5-triazine: an experimental and computational study
Authors of publication	Gholivand, Khodayar; Babaee, Leila Sarmadi; Fallah, Nasrin; Faraghi, Mohammad; Dusek, Michal; Eigner, Vaclav
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	42
Pages of publication	19755 - 19763
a	8.6112 ± 0.0002 Å
b	11.4714 ± 0.0003 Å
c	11.6361 ± 0.0005 Å
α	112.34 ± 0.003°
β	92.063 ± 0.002°
γ	102.687 ± 0.002°
Cell volume	1028.08 ± 0.06 Å³
Cell temperature	94.98 ± 0.1 K
Ambient diffraction temperature	94.98 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	0.0316
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for significantly intense reflections	1.68
Goodness-of-fit parameter for all reflections included in the refinement	1.65
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270473 (current)	2021-11-06	cif/ Updating files of 7060955 Original log message: Adding full bibliography for 7060955.cif.	7060955.cif
269145	2021-09-15	cif/ Adding structures of 7060955 via cif-deposit CGI script.	7060955.cif