Crystallography Open Database

Information card for entry 1574003

Preview

Coordinates	1574003.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Aminopyrazine phosphate
Formula	C4 H8 N3 O4 P
Calculated formula	C4 H8 N3 O4 P
SMILES	P(=O)([O-])(O)O.Nc1[nH+]ccnc1
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	4.4906 ± 0.0004 Å
b	8.7661 ± 0.0011 Å
c	19.496 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	767.46 ± 0.14 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1574003.cif
297903	2025-02-27	cif/ Adding structures of 1574003, 1574004, 1574005, 1574006, 1574007, 1574008, 1574009 via cif-deposit CGI script.	1574003.cif