Crystallography Open Database

Information card for entry 1577005

Preview

Coordinates	1577005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H8 F4 N5 Sb
Calculated formula	C4 H8 F4 N5 Sb
Title of publication	From centrosymmetric (C<sub>4</sub>H<sub>8</sub>N<sub>5</sub>)(SbF<sub>4</sub>) to polar (C<sub>4</sub>H<sub>7</sub>N<sub>4</sub>O)(SbF<sub>4</sub>): a new UV nonlinear optical material achieved by functional group modulation.
Authors of publication	Wang, Zhi-Xiang; Hu, Chun-Li; Sun, Chuan-Fu; Mao, Jiang-Gao; Kong, Fang
Journal of publication	Chemical science
Year of publication	2026
Journal volume	17
Journal issue	13
Pages of publication	6586 - 6592
a	5.0998 ± 0.0003 Å
b	9.4607 ± 0.0005 Å
c	10.3378 ± 0.0006 Å
α	68.33 ± 0.005°
β	77.847 ± 0.005°
γ	85.276 ± 0.005°
Cell volume	453.13 ± 0.05 Å³
Cell temperature	294.21 ± 0.1 K
Ambient diffraction temperature	294.21 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0504
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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