Crystallography Open Database

Information card for entry 7707924

Preview

Coordinates	7707924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H3 Br Cs N3 O3
Calculated formula	C3 H3 Br Cs N3 O3
Title of publication	Co-crystal AX·(H<sub>3</sub>C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>) (A = Na, Rb, Cs; X = Br, I): a series of strongly anisotropic alkali halide cyanurates with a planar structural motif and large birefringence.
Authors of publication	Wang, Jinhui; Zhang, Xinyuan; Liang, Fei; Hu, Zhanggui; Wu, Yicheng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	33
Pages of publication	11555 - 11561
a	6.863 ± 0.0007 Å
b	9.0765 ± 0.0008 Å
c	12.8352 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	799.53 ± 0.12 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 K
Number of distinct elements	6
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
268747 (current)	2021-09-06	cif/ Updating files of 7707922, 7707923, 7707924 Original log message: Adding full bibliography for 7707922--7707924.cif.	7707924.cif
267777	2021-07-28	cif/ Adding structures of 7707922, 7707923, 7707924 via cif-deposit CGI script.	7707924.cif