Crystallography Open Database

Information card for entry 1577110

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Coordinates	1577110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H13 Cl2 N5
Calculated formula	C4 H13 Cl2 N5
Title of publication	Point-to-Volume Engineering Enables Enhanced Birefringence and Wide Bandgap in Hybrid Halide Ultraviolet Nonlinear Optical Crystals
Authors of publication	Wu, Jiajing; Li, Ruo-Nan; Yao, Wen-Dong; Fu, Yi-Fan; Guo, Sheng-Ping
Journal of publication	Chemical Science
Year of publication	2026
a	7.1245 ± 0.0005 Å
b	5.7932 ± 0.0004 Å
c	12.5446 ± 0.0008 Å
α	90°
β	105.077 ± 0.002°
γ	90°
Cell volume	499.94 ± 0.06 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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