Crystallography Open Database

Information card for entry 7062978

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Coordinates	7062978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 N6 O2
Calculated formula	C6 H8 N6 O2
Title of publication	A new class of unique quinoidal-like imidazoliumyl tetrazinides: synthesis, structure, and mechanism
Authors of publication	Geng, Yanxue; Sun, Weijun; Zhang, Weixu; Li, Mengyao; Wang, Guo; Wang, Jianchun
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	8
Pages of publication	3467 - 3471
a	14.1035 ± 0.0003 Å
b	6.3113 ± 0.0002 Å
c	9.5102 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	846.52 ± 0.04 Å³
Cell temperature	298.68 ± 0.1 K
Ambient diffraction temperature	298.68 ± 0.1 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.117
Weighted residual factors for significantly intense reflections	0.2392
Weighted residual factors for all reflections included in the refinement	0.2478
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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