Crystallography Open Database

Information card for entry 4128358

Preview

Coordinates	4128358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H N3 O3 Rb2
Calculated formula	C3 H N3 O3 Rb2
SMILES	c1(nc([O-])nc(=O)[nH]1)[O-].[Rb+].[Rb+]
Title of publication	How To Maximize Birefringence and Nonlinearity of π-Conjugated Cyanurates.
Authors of publication	Lu, Jing; Lian, Yu-Kun; Xiong, Lin; Wu, Qian-Ru; Zhao, Min; Shi, Ke-Xin; Chen, Ling; Wu, Li-Ming
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	16151 - 16159
a	13.429 ± 0.003 Å
b	6.695 ± 0.002 Å
c	7.259 ± 0.002 Å
α	90 ± 0.03°
β	90 ± 0.03°
γ	90 ± 0.03°
Cell volume	652.6 ± 0.3 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	5
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1721
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
271475 (current)	2021-12-16	cif/4: Fixing some Z values and formulae	4128358.cif
221481	2019-11-03	cif/ Adding structures of 4128358 via cif-deposit CGI script.	4128358.cif