Crystallography Open Database

Information card for entry 7125722

Preview

Coordinates	7125722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H2 Cl2 N4 O2
Calculated formula	C4 H2 Cl2 N4 O2
Title of publication	5,6-Fused bicyclic tetrazolo-pyridazine energetic materials.
Authors of publication	Chen, Sitong; Liu, Yuji; Feng, Yongan; Yang, Xianjin; Zhang, Qinghua
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	10
Pages of publication	1493 - 1496
a	16.0864 ± 0.001 Å
b	12.7175 ± 0.0008 Å
c	7.1186 ± 0.0005 Å
α	90°
β	99.45 ± 0.002°
γ	90°
Cell volume	1436.55 ± 0.16 Å³
Cell temperature	227 K
Ambient diffraction temperature	227 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
248801 (current)	2020-03-05	cif/ Updating files of 7125722, 7125723, 7125724, 7125725 Original log message: Adding full bibliography for 7125722--7125725.cif.	7125722.cif
246451	2020-01-03	cif/ Adding structures of 7125722, 7125723, 7125724, 7125725 via cif-deposit CGI script.	7125722.cif