Crystallography Open Database

Information card for entry 7063565

Preview

Coordinates	7063565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N6 O5 S
Calculated formula	C9 H12 N6 O5 S
Title of publication	Benzimidazole-based low-sensitivity and heat-resistant energetic materials: design and synthesis
Authors of publication	Liang, Ying; Hu, Xian-Kun; Yang, Zhang-Lei; Liu, Miao-Miao; Zhang, Yao; Wu, Jin-Ting; Zhang, Jian-Guo; Zhao, Ting-Xing; Sun, Shan-Hu; Wang, Shu-Min
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	1
Pages of publication	257 - 262
a	27.756 ± 0.003 Å
b	4.6794 ± 0.0005 Å
c	19.632 ± 0.002 Å
α	90°
β	90.257 ± 0.004°
γ	90°
Cell volume	2549.8 ± 0.5 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1382
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298996 (current)	2025-04-05	cif/ Updating files of 7063565 Original log message: Adding full bibliography for 7063565.cif.	7063565.cif
296224	2024-12-05	cif/ Adding structures of 7063565 via cif-deposit CGI script.	7063565.cif