Crystallography Open Database

Information card for entry 7119139

7119138 << 7119139 >> 7119140

Preview

Coordinates	7119139.cif
External links	PubChem

Structure parameters

Common name	3PyMeBF3Ph_closed
Chemical name	The closed-ring isomer of a diarylethene
Formula	C39 H34 B2 F12 N2 O S2
Calculated formula	C39 H34 B2 F12 N2 O S2
Title of publication	Photoinduced reversible formation of a superhydrophilic surface by crystal growth of diarylethene
Authors of publication	Kazuki Takase; Kengo Hyodo; Masakazu Morimoto; Yuko Kojima; Hiroyuki Mayama; Satoshi Yokojima; Shinichiro Nakamura; Kingo Uchida
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6885
a	9.7143 ± 0.0002 Å
b	32.9243 ± 0.0007 Å
c	11.9342 ± 0.0003 Å
α	90°
β	96.4166 ± 0.001°
γ	90°
Cell volume	3793.08 ± 0.15 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
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	0.0349
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119139.cif
185776	2016-08-12	cif/ Adding structures of 7119138, 7119139 via cif-deposit CGI script.	7119139.cif