Crystallography Open Database

Information card for entry 7241335

Preview

Coordinates	7241335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 N18 O4
Calculated formula	C6 H16 N18 O4
SMILES	N(=O)([O-])=N/C(N)=N/c1nnc(nn1)/N=C(\N)N=N([O-])=O.NC(=[NH2+])N.NC(=[NH2+])N
Title of publication	A series of guanidine salts of 3,6-bis-nitroguanyl-1,2,4,5-tetrazine: green nitrogen-rich gas-generating agent
Authors of publication	Cong, Zhang; Xiang, Chen; Yongpeng, Hu; Yang, Bai; Zhaoqi, Guo; Daidi, Fan; Haixia, Ma
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	60
Pages of publication	36287 - 36294
a	8.4812 ± 0.0018 Å
b	24.898 ± 0.005 Å
c	7.7969 ± 0.0016 Å
α	90°
β	95.961 ± 0.004°
γ	90°
Cell volume	1637.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.1191
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
256918 (current)	2020-10-02	cif/ Adding structures of 7241335, 7241336 via cif-deposit CGI script.	7241335.cif