Crystallography Open Database

Information card for entry 7237282

Preview

Coordinates	7237282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N4 O7
Calculated formula	C13 H18 N4 O7
Title of publication	Switchable behaviors of quadratic nonlinear optical properties originating from bi-step phase transitions in a molecule-based crystal
Authors of publication	Tao, Kewen; Wu, Zhenyue; Han, Shiguo; Zhang, Jing; Ji, Chengmin; Wang, Yuyin; Zhang, Weichuan; Luo, Junhua; Sun, Zhihua
Journal of publication	Journal of Materials Chemistry C
Year of publication	2018
Journal volume	6
Journal issue	15
Pages of publication	4150
a	6.6762 ± 0.0001 Å
b	12.7767 ± 0.0002 Å
c	18.3011 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1561.08 ± 0.04 Å³
Cell temperature	205 ± 2 K
Ambient diffraction temperature	205 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237555 (current)	2019-11-24	cif/ Adding structures of 7237282, 7237283, 7237284 via cif-deposit CGI script.	7237282.cif