Crystallography Open Database

Information card for entry 7062977

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Coordinates	7062977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 N12 O2
Calculated formula	C30 H32 N12 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	17.2325 ± 0.0002 Å
b	18.0052 ± 0.0002 Å
c	18.4076 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5711.41 ± 0.11 Å³
Cell temperature	294.44 ± 0.13 K
Ambient diffraction temperature	294.44 ± 0.13 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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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