Crystallography Open Database

Information card for entry 7225841

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Structure parameters

Formula	C31 H34 N2 O4 S
Calculated formula	C31 H34 N2 O4 S
SMILES	S(=O)(=O)([O-])c1ccc(cc1)C.OCC1CCN(c2ccc(/C=C/c3[n+](c4ccccc4cc3)C)cc2)CC1
Title of publication	Multi-functional supramolecular building blocks with hydroxy piperidino groups: new opportunities for developing nonlinear optical ionic crystals
Authors of publication	Lee, Kang-Hyun; Lee, Seung-Heon; Yun, Hoseop; Jazbinsek, Mojca; Kim, Jun Wan; Rotermund, Fabian; Kwon, O-Pil
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	31
Pages of publication	5832
a	6.44 ± 0.0004 Å
b	16.3764 ± 0.001 Å
c	12.5711 ± 0.001 Å
α	90°
β	93.626 ± 0.002°
γ	90°
Cell volume	1323.14 ± 0.16 Å³
Cell temperature	150 ± 0.5 K
Ambient diffraction temperature	150 ± 0.5 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225841.cif
185257	2016-08-07	cif/ Updating files of 7225841 Original log message: Adding full bibliography for 7225841.cif.	7225841.cif
184270	2016-07-07	cif/ Adding structures of 7225841 via cif-deposit CGI script.	7225841.cif