Crystallography Open Database

Information card for entry 1514370

Preview

Structure parameters

Formula	C39 H31 N3 S2
Calculated formula	C39 H31 N3 S2
SMILES	s1c(C=C(C#N)C#N)cc(c1C)C1=C(CCC1)c1c(sc(c1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)C
Title of publication	Near-infrared photochromic behavior in a donor-acceptor type diarylethene modulated by the cyanide anion.
Authors of publication	Jin, Jiayu; Zhang, Junji; Zou, Lei; Tian, He
Journal of publication	The Analyst
Year of publication	2013
Journal volume	138
Journal issue	6
Pages of publication	1641 - 1644
a	19.681 ± 0.002 Å
b	8.3397 ± 0.0009 Å
c	21.489 ± 0.002 Å
α	90°
β	110.841 ± 0.002°
γ	90°
Cell volume	3296.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0872
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514370.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514370.cif
109994	2014-04-18	cif/ Adding structures of 1514370, 1514371 via cif-deposit CGI script.	1514370.cif