Crystallography Open Database

Information card for entry 4003915

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Coordinates	4003915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H14 N O4 Re
Calculated formula	C7 H14 N O4 Re
Title of publication	High-Temperature Switchable Nonlinear Optical and Dielectric Material Revealed by Molecular Modification
Authors of publication	Xie, Yongfa; Zheng, Jingjing; Zheng, Kuangqi; Liu, Qing; Duan, Jie; Chen, Wei; Shao, Shuke; Cai, Hu
Journal of publication	Chemistry of Materials
Year of publication	2021
a	6.2799 ± 0.0004 Å
b	9.0158 ± 0.0005 Å
c	8.7582 ± 0.0006 Å
α	90°
β	92.448 ± 0.006°
γ	90°
Cell volume	495.42 ± 0.05 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	0.943
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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