Crystallography Open Database

Information card for entry 7120154

7120153 << 7120154 >> 7120155

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Structure parameters

Formula	C4 H18 N2 O5 S
Calculated formula	C4 H18 N2 O5 S
SMILES	S(=O)(=O)([O-])[O-].C[N+](C)(C)C.O.[NH4+]
Title of publication	Exceptional bi-step switching of quadratic nonlinear optical properties in a one-dimensional channel compound
Authors of publication	Liu, Sijie; sun, zhihua; Ji, Chengmin; li, lina; Zhao, Sangen; Luo, Junhua
Journal of publication	Chem. Commun.
Year of publication	2017
a	20.9626 ± 0.0003 Å
b	6.3868 ± 0.0001 Å
c	14.7302 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1972.14 ± 0.05 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120154.cif
196802	2017-05-20	cif/ Adding structures of 7120153, 7120154, 7120155, 7120156, 7120157 via cif-deposit CGI script.	7120154.cif