Crystallography Open Database

Information card for entry 1514371

Preview

Coordinates	1514371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N3 S2
Calculated formula	C29 H27 N3 S2
SMILES	s1c(C=C(C#N)C#N)cc(c1C)C1=C(CCC1)c1c(sc(c1)/C=C/c1ccc(N(C)C)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	24.443 ± 0.004 Å
b	8.3483 ± 0.0015 Å
c	12.521 ± 0.002 Å
α	90°
β	99.817 ± 0.003°
γ	90°
Cell volume	2517.6 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0936
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176729 (current)	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.	1514371.cif
109994	2014-04-18	cif/ Adding structures of 1514370, 1514371 via cif-deposit CGI script.	1514371.cif