Crystallography Open Database

Information card for entry 7713215

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Coordinates	7713215.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	123
Formula	C3 H12 N12 O5
Calculated formula	C3 H12 N12 O5
Title of publication	Triazole-Induced Planarization of A Twisted Tetrazole-based Molecule towards Energetic Materials With Improved Thermostability and Insensitivity
Authors of publication	Yin, Zhaoyang; Hu, Lijincao; Huang, Wei; Liu, Yuji; Tang, Yongxing
Journal of publication	Dalton Transactions
Year of publication	2023
a	3.6637 ± 0.0001 Å
b	24.878 ± 0.0005 Å
c	12.5043 ± 0.0003 Å
α	90°
β	93.182 ± 0.001°
γ	90°
Cell volume	1137.95 ± 0.05 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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