Crystallography Open Database

Information card for entry 4519425

4519424 << 4519425 >> 4519426

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Coordinates	4519425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H3 Na O5
Calculated formula	C4 H3 Na O5
Title of publication	Finding the First Squarates Nonlinear Optical Crystal NaHC4O4·H2O with Strong Second Harmonic Generation and Giant Birefringence
Authors of publication	Zhang, Xiaodong; Cao, Dongxu; Yang, Daqing; Wang, Ying; Wu, Kui; Lee, Ming-Hsien; Zhang, Bingbing
Journal of publication	ACS Materials Letters
Year of publication	2022
Pages of publication	572 - 576
a	3.6294 ± 0.0006 Å
b	8.1444 ± 0.0013 Å
c	9.4044 ± 0.0016 Å
α	90°
β	97.981 ± 0.006°
γ	90°
Cell volume	275.29 ± 0.08 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.0557
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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