Crystallography Open Database

Information card for entry 1560198

Preview

Coordinates	1560198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As B F H4 N O4
Calculated formula	As B F H4 N O4
Title of publication	To improve the key properties of nonlinear optical crystals assembled with tetrahedral functional building units
Authors of publication	Bai, Zhiyong; Liu, Lehui; Wang, Dongmei; Hu, Chun-Li; Lin, Zhoubin
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	11
Pages of publication	4014 - 4020
a	4.4453 ± 0.0006 Å
b	8.1098 ± 0.001 Å
c	12.7463 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	459.51 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263704 (current)	2021-04-05	cif/ Updating files of 1560198 Original log message: Adding full bibliography for 1560198.cif.	1560198.cif
261207	2021-01-26	cif/ Adding structures of 1560198 via cif-deposit CGI script.	1560198.cif