Crystallography Open Database

Information card for entry 1559179

Preview

Coordinates	1559179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 B Cl3 F3 N2 O3 S3
Calculated formula	C28 H27 B Cl3 F3 N2 O3 S3
SMILES	ClC(Cl)Cl.s1c(c2cc[n]3c(c2)c2[n](ccc(c2)c2sccc2)[B]23C3CCCC2CCC3)ccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Effects of π-conjugation on the solid-state photoresponsive coloring behavior of bipyridine-boronium complexes.
Authors of publication	Yoshino, Junro; Hirono, Yoshito; Akahane, Ryota; Higuchi, Hiroyuki; Hayashi, Naoto
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2020
Journal volume	19
Journal issue	11
Pages of publication	1517 - 1521
a	9.76723 ± 0.00018 Å
b	10.8636 ± 0.0002 Å
c	29.3189 ± 0.0006 Å
α	86.89 ± 0.006°
β	86.035 ± 0.006°
γ	85.589 ± 0.006°
Cell volume	3090.56 ± 0.11 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.2204
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259623 (current)	2020-12-06	cif/ Updating files of 1559177, 1559178, 1559179, 1559180, 1559181 Original log message: Adding full bibliography for 1559177--1559181.cif.	1559179.cif
256705	2020-09-24	cif/ Adding structures of 1559177, 1559178, 1559179, 1559180, 1559181 via cif-deposit CGI script.	1559179.cif