Crystallography Open Database

Information card for entry 2300710

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Structure parameters

Formula	C20 H14 N16 O20
Calculated formula	C20 H14 N16 O20
Title of publication	A novel energetic cocrystal of DATNBI/TNT with low sensitivity and an unexpected polymorphic transition
Authors of publication	Wang, Zhiqiang; Xu, Jinjiang; Zhao, Zhi; Zhang, Zhenqi; Tong, Yi
Journal of publication	Journal of Applied Crystallography
Year of publication	2023
Journal volume	56
Journal issue	5
a	4.9325 ± 0.0012 Å
b	6.8773 ± 0.0016 Å
c	22.462 ± 0.005 Å
α	84.728 ± 0.004°
β	84.78 ± 0.004°
γ	86.014 ± 0.004°
Cell volume	754.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1291
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2205
Weighted residual factors for all reflections included in the refinement	0.2874
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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