Crystallography Open Database

Information card for entry 7131058

Preview

Coordinates	7131058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H14 B2 Na2 O14
Calculated formula	C4 H14 B2 Na2 O14
Title of publication	Na<sub>2</sub>(C<sub>4</sub>O<sub>4</sub>)(H<sub>3</sub>BO<sub>3</sub>)(H<sub>2</sub>O)<sub>4</sub>·H<sub>3</sub>BO<sub>3</sub>: the first borate-squarate with strong SHG response obtained by superior synergy.
Authors of publication	Yan, Dong; Ma, Yao; Huang, Hongbo; Zhang, Bingbing; Tang, Ru-Ling; Hu, Liang; Mao, Fei-Fei; Zheng, Jie; Zhang, Xiu-Du; Li, Shu-Fang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	59
Journal issue	2
Pages of publication	219 - 222
a	6.9611 ± 0.0005 Å
b	16.1581 ± 0.0011 Å
c	12.5919 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1416.31 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
281333 (current)	2023-03-04	cif/ Updating files of 7131058 Original log message: Adding full bibliography for 7131058.cif.	7131058.cif
279666	2022-12-02	cif/ Adding structures of 7131058 via cif-deposit CGI script.	7131058.cif