Crystallography Open Database

Information card for entry 1555305

Preview

Coordinates	1555305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 N2 O4 S2
Calculated formula	C36 H26 N2 O4 S2
SMILES	CC[C@]12C(=C(C#N)C(=C3[C@]1(CC)S(=O)(=O)c1c3ccc(c1)c1ccccc1)C#N)c1ccc(cc1S2(=O)=O)c1ccccc1.CC[C@@]12C(=C(C#N)C(=C3[C@@]1(CC)S(=O)(=O)c1c3ccc(c1)c1ccccc1)C#N)c1ccc(cc1S2(=O)=O)c1ccccc1
Title of publication	Fluorescent Photochromic Diarylethene That Turns on with Visible Light.
Authors of publication	Sumi, Takaki; Kaburagi, Tomohiro; Morimoto, Masakazu; Une, Kanako; Sotome, Hikaru; Ito, Syoji; Miyasaka, Hiroshi; Irie, Masahiro
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4802 - 4805
a	7.8828 ± 0.0002 Å
b	13.6596 ± 0.0003 Å
c	14.9014 ± 0.0003 Å
α	112.825 ± 0.001°
β	96.4272 ± 0.0011°
γ	96.2488 ± 0.0013°
Cell volume	1449.13 ± 0.06 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238451 (current)	2019-11-24	cif/ Adding structures of 1555305 via cif-deposit CGI script.	1555305.cif