Crystallography Open Database

Information card for entry 7240657

Preview

Structure parameters

Formula	C4 H4 K N7 O
Calculated formula	C4 H4 K N7 O
Title of publication	New nitrogen-rich heterocycle compound to build 3D energetic metal complexes
Authors of publication	Yang, Xiaoming; Wang, Yanna; Zhang, Weijing; Yin, Yanli; Li, Zhimin; Zhang, Tonglai
Journal of publication	CrystEngComm
Year of publication	2020
a	3.9924 ± 0.0008 Å
b	12.192 ± 0.002 Å
c	7.7023 ± 0.0015 Å
α	90°
β	95.44 ± 0.03°
γ	90°
Cell volume	373.22 ± 0.12 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240657.cif
252964	2020-06-06	cif/ Adding structures of 7240654, 7240655, 7240656, 7240657, 7240658 via cif-deposit CGI script.	7240657.cif