Crystallography Open Database

Information card for entry 1504661

Preview

Coordinates	1504661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H20 F6 N2 S2
Calculated formula	C39 H20 F6 N2 S2
SMILES	c1(c(cc(c2ccccc2)s1)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C#Cc2ccncc2)sc(c1)c1ccccc1)C#Cc1ccncc1
Title of publication	Control of the photoreactivity of diarylethene derivatives by quaternarization of the pyridylethynyl group.
Authors of publication	Yumoto, Koji; Irie, Masahiro; Matsuda, Kenji
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	2051 - 2054
a	12.0966 ± 0.0014 Å
b	11.5379 ± 0.0013 Å
c	23.623 ± 0.003 Å
α	90°
β	93.401 ± 0.002°
γ	90°
Cell volume	3291.2 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.1188
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for significantly intense reflections	0.2373
Weighted residual factors for all reflections included in the refinement	0.2629
Goodness-of-fit parameter for all reflections included in the refinement	1.551
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.	1504661.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504661.cif
42266	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504661 via cif-deposit CGI script.	1504661.cif