Crystallography Open Database

Information card for entry 1529076

Preview

Coordinates	1529076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 F6 N2 O2 S2
Calculated formula	C27 H20 F6 N2 O2 S2
SMILES	Cc1c(C2=C(c3c(C)sc(c4ccc(cc4)OC)n3)C(C(C2(F)F)(F)F)(F)F)nc(c2ccc(cc2)OC)s1
Title of publication	Light-driven bending of diarylethene mixed crystals
Authors of publication	Ohshima, Satoko; Morimoto, Masakazu; Irie, Masahiro
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5746
a	15.141 ± 0.004 Å
b	18.267 ± 0.005 Å
c	19.761 ± 0.005 Å
α	72.453 ± 0.005°
β	86.674 ± 0.006°
γ	77.582 ± 0.006°
Cell volume	5089 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1212
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529076.cif
170924	2015-12-09	cif/ Updating files of 1529075, 1529076 Original log message: Adding full bibliography for 1529075--1529076.cif.	1529076.cif
152058	2015-07-15	cif/ Adding structures of 1529075, 1529076 via cif-deposit CGI script.	1529076.cif