Crystallography Open Database

Information card for entry 7127719

Preview

Coordinates	7127719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 Cl2 N12 O
Calculated formula	C6 H16 Cl2 N12 O
Title of publication	2(C<sub>3</sub>H<sub>7</sub>N<sub>6</sub>)<sup>+</sup>·2Cl<sup>-</sup>·H<sub>2</sub>O: an ultraviolet nonlinear optical crystal with large birefrigence and strong second-harmonic generation.
Authors of publication	Liu, Lehui; Hu, Chun-Li; Bai, Zhiyong; Yuan, Feifei; Huang, Yisheng; Zhang, Lizhen; Lin, Zhoubin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	93
Pages of publication	14657 - 14660
a	16.7812 ± 0.0005 Å
b	12.2467 ± 0.0004 Å
c	6.9816 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1434.82 ± 0.08 Å³
Cell temperature	300 ± 0.11 K
Ambient diffraction temperature	300 ± 0.11 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	0.0501
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
260458 (current)	2021-01-04	cif/ Adding structures of 7127719 via cif-deposit CGI script.	7127719.cif