Crystallography Open Database

Information card for entry 7060927

Preview

Coordinates	7060927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Cl N O3
Calculated formula	Ba Cl N O3
Title of publication	From BaCl2 to Ba(NO3)Cl: significantly enhanced birefringence derived from π-conjugated [NO3]
Authors of publication	Chen, Zhen; Zeng, Hao; Han, Shujuan; Yang, Zhihua; Pan, Shilie
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	37
Pages of publication	17544 - 17550
a	8.9108 ± 0.0006 Å
b	5.2991 ± 0.0004 Å
c	8.3414 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	393.87 ± 0.05 Å³
Cell temperature	302 K
Ambient diffraction temperature	302 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0166
Weighted residual factors for significantly intense reflections	0.0277
Weighted residual factors for all reflections included in the refinement	0.0295
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
269742 (current)	2021-10-06	cif/ Updating files of 7060927 Original log message: Adding full bibliography for 7060927.cif.	7060927.cif
268218	2021-08-26	cif/ Adding structures of 7060927 via cif-deposit CGI script.	7060927.cif