Crystallography Open Database

Information card for entry 1571963

1571962 << 1571963 >> 1571964

Preview

Coordinates	1571963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H10 N8 O5
Calculated formula	C6 H10 N8 O5
SMILES	O=C1N=C2N3C(=NC(=O)NC3=NC([O-])=N2)N1.O.O.[NH4+]
Title of publication	A highly birefringent metal-free crystal assembled by cooperative non-covalent interactions.
Authors of publication	Li, Yanqiang; Zhou, Yang; Ahmed, Belal; Xu, Qianting; Huang, Weiqi; Song, Yipeng; Song, Xianyu; Chen, Bin; Luo, Junhua; Zhao, Sangen
Journal of publication	Materials horizons
Year of publication	2024
Journal volume	11
Journal issue	18
Pages of publication	4393 - 4399
a	9.2242 ± 0.0002 Å
b	34.8178 ± 0.0007 Å
c	6.4291 ± 0.0001 Å
α	90°
β	92.597 ± 0.002°
γ	90°
Cell volume	2062.69 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200.15 K
Number of distinct elements	4
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	0.0312
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.0939
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1571963.cif
295351	2024-10-06	cif/ Updating files of 1571963 Original log message: Adding full bibliography for 1571963.cif.	1571963.cif
292524	2024-06-22	cif/ Adding structures of 1571963 via cif-deposit CGI script.	1571963.cif