Crystallography Open Database

Information card for entry 4516495

Preview

Coordinates	4516495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 N2 O4 S2
Calculated formula	C26 H32 N2 O4 S2
SMILES	C1CCCCC1SCCN1C(=O)c2c(C1=O)cc1C(=O)N(CCSC3CCCCC3)C(=O)c1c2
Title of publication	Reversible Luminescence Vapochromism and Crystal-to-Amorphous-to-Crystal Transformations of Pseudopolymorphic Cu(I) Coordination Polymers
Authors of publication	Kang, Gihaeng; Jeon, Youngeun; Lee, Kang Yeol; Kim, Jineun; Kim, Tae Ho
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	11
Pages of publication	5183
a	16.1825 ± 0.0006 Å
b	5.4983 ± 0.0002 Å
c	14.0206 ± 0.0005 Å
α	90°
β	98.007 ± 0.002°
γ	90°
Cell volume	1235.34 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
231344 (current)	2019-11-22	cif/ Adding structures of 4516495, 4516496, 4516497, 4516498, 4516499 via cif-deposit CGI script.	4516495.cif