Crystallography Open Database

Information card for entry 2108279

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Structure parameters

Formula	C13 H11 N15 O18
Calculated formula	C13 H11 N15 O18
SMILES	O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1C.O=N(=O)N1[C@@H]2N(N(=O)=O)C3N(N(=O)=O)[C@@H]2N(N(=O)=O)[C@@H]2N(N(=O)=O)C3N(N(=O)=O)[C@H]12
Title of publication	High-density HNIW/TNT cocrystal synthesized using a green chemical method
Authors of publication	Liu, Yan; An, Chongwei; Luo, Jin; Wang, Jingyu
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	4
a	9.6268 ± 0.0012 Å
b	19.292 ± 0.002 Å
c	24.606 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4569.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0429
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
209232 (current)	2018-07-24	cif/ hkl/ Adding structures of 2108279 via cif-deposit CGI script.	2108279.cif 2108279.hkl