Crystallography Open Database

Information card for entry 7062976

Preview

Coordinates	7062976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N6 O2
Calculated formula	C19 H18 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	14.0018 ± 0.0009 Å
b	10.3586 ± 0.0005 Å
c	12.8117 ± 0.0008 Å
α	90°
β	105.501 ± 0.007°
γ	90°
Cell volume	1790.61 ± 0.19 Å³
Cell temperature	294.61 ± 0.1 K
Ambient diffraction temperature	294.61 ± 0.1 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	0.1201
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.2801
Weighted residual factors for all reflections included in the refinement	0.2988
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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