Crystallography Open Database

Information card for entry 7130631

Preview

Coordinates	7130631.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	6.274 ± 0.0004 Å
b	11.6263 ± 0.0007 Å
c	15.694 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1144.77 ± 0.12 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0711
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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