Crystallography Open Database

Information card for entry 7247916

Preview

Coordinates	7247916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 Br N16 O16
Calculated formula	C10 H9 Br N16 O16
SMILES	Brc1c(N(=O)=O)nn(c1N(=O)=O)C.O=N(=O)N1C2N(N(=O)=O)[C@@H]3N(N(=O)=O)[C@@H]4N(N(=O)=O)C2N(N(=O)=O)[C@@H]4N(N(=O)=O)[C@H]13
Title of publication	High energy explosive with low sensitivity: a new energetic cocrystal based on CL-20 and BMDNP
Authors of publication	Jing, Suming; Deng, Jiahao; Li, Cong; Liu, Yucun; Zhu, Jin; Wang, Yuanyuan; Zhang, Wei; Liu, Jia
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	8
Pages of publication	1126 - 1132
a	9.2164 ± 0.0001 Å
b	12.1632 ± 0.0002 Å
c	9.8754 ± 0.0001 Å
α	90°
β	96.584 ± 0.001°
γ	90°
Cell volume	1099.74 ± 0.02 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0215
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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

Version history

Revision	Date	Message	Files
290139 (current)	2024-03-04	cif/ Updating files of 7247916 Original log message: Adding full bibliography for 7247916.cif.	7247916.cif
288552	2023-12-27	cif/ Adding structures of 7247916 via cif-deposit CGI script.	7247916.cif