Crystallography Open Database

Information card for entry 7130630

Preview

Coordinates	7130630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 N10 O6
Calculated formula	C6 H6 N10 O6
Title of publication	Asymmetric assembly of pyrazole and 1,2,3-triazole with a methylene bridge: regioisomerism and energetic properties
Authors of publication	Xiong, Jin; Cai, Jinxiong; Lai, Qi; Yin, Ping; Pang, Siping
Journal of publication	Chemical Communications
Year of publication	2022
a	6.2935 ± 0.0003 Å
b	11.7191 ± 0.0005 Å
c	15.8519 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1169.14 ± 0.09 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
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	0.0583
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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