Crystallography Open Database

Information card for entry 8107623

Preview

Coordinates	8107623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H19 N7 O9
Calculated formula	C11 H19 N7 O9
SMILES	C1(=N\N(=O)=O)\NC(=N\N(=O)=O)/NC(=O)N1.C1COCCO1.C1COCCO1
Title of publication	The crystal structure of the co-crystal 1,4-dioxane–4,6-bis(nitroimino)-1,3,5-triazinan-2-one(2/1), C11H19N7O9
Authors of publication	Guannan, Zhao; Tong, Zhang; Jun, Chen; Hongxia, Pan; LiZhen, Chen; Jianlong, Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	1001 - 1003
a	6.2578 ± 0.0002 Å
b	15.4188 ± 0.0005 Å
c	17.6841 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1706.3 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286926 (current)	2023-10-12	cif/ Adding structures of 8107623 via cif-deposit CGI script.	8107623.cif