Crystallography Open Database

Information card for entry 1516487

Preview

Coordinates	1516487.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	co-crystal 1a/2a'
Formula	C56 H30 F22 S4
Calculated formula	C56 H30 F22 S4
SMILES	c1(c(cc(c2c(c(c(c(c2F)F)F)F)F)s1)C1=C(C(C(C1(F)F)(F)F)(F)F)c1c(C)sc(c1)c1c(c(c(c(c1F)F)F)F)F)C.c1(cc(c2ccccc2)sc1CC)C1=C(C(F)(F)C(C1(F)F)(F)F)c1cc(c2ccccc2)sc1CC
Title of publication	Photochromism of diarylethenes in nanolayers of a single crystal
Authors of publication	Morimoto, Masakazu; Kobatake, Seiya; Irie, Masahiro
Journal of publication	Photochemical & Photobiological Sciences
Year of publication	2003
Journal volume	2
Journal issue	11
Pages of publication	1088 - 1094
a	11.737 ± 0.012 Å
b	13.717 ± 0.014 Å
c	15.352 ± 0.015 Å
α	76.844 ± 0.016°
β	83.197 ± 0.016°
γ	75.445 ± 0.015°
Cell volume	2325 ± 4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.195
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.201
Weighted residual factors for all reflections included in the refinement	0.264
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516487.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	1516487.cif
115430	2014-06-03	cif/ Adding structures of 1516486, 1516487 via cif-deposit CGI script.	1516487.cif