Crystallography Open Database

Information card for entry 1513746

Preview

Coordinates	1513746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H37 F6 N3 O2 S2
Calculated formula	C49 H37 F6 N3 O2 S2
SMILES	Oc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2.Cc1nccc(c1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2ccnc(c2)C)C(C(C1(F)F)(F)F)(F)F.CC#N
Title of publication	Asymmetric photoreaction of a diarylethene in hydrogen-bonded cocrystals with chiral molecules.
Authors of publication	Ichikawa, Tomohiro; Morimoto, Masakazu; Irie, Masahiro
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2014
Journal volume	13
Journal issue	2
Pages of publication	199 - 204
a	11.2226 ± 0.0006 Å
b	14.6368 ± 0.0007 Å
c	14.7457 ± 0.0007 Å
α	82.159 ± 0.002°
β	68.326 ± 0.002°
γ	88.858 ± 0.003°
Cell volume	2228.66 ± 0.19 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2335
Weighted residual factors for all reflections included in the refinement	0.2442
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1513746.cif
105759	2014-03-12	cif/ Adding structures of 1513745, 1513746, 1513747 via cif-deposit CGI script.	1513746.cif