Crystallography Open Database

Information card for entry 7717759

Preview

Coordinates	7717759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 N2 O4 Zn
Calculated formula	C12 H8 N2 O4 Zn
Title of publication	Enhanced second harmonic generation in a <i>Fdd</i>2 polymorph of C<sub>12</sub>H<sub>8</sub>N<sub>2</sub>O<sub>4</sub>Zn for UV nonlinear optical applications.
Authors of publication	Gou, Jie; Yang, Can; Wang, YunJie; Zhu, Yaolong; Zhu, Qingwen; Su, Xin; Wu, Qi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	7
Pages of publication	2916 - 2921
a	12.505 ± 0.004 Å
b	20.229 ± 0.009 Å
c	9.279 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2347.2 ± 1.6 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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