Crystallography Open Database

Information card for entry 1548853

Preview

Coordinates	1548853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N2 O2 S2
Calculated formula	C23 H26 N2 O2 S2
SMILES	s1c(cc2c1c1[nH]c(cc1)c1sc(cc1CCCN(CCC2)C(C)C)C=O)C=O
Title of publication	Near infrared two-photon-excited and -emissive dyes based on a strapped excited-state intramolecular proton-transfer (ESIPT) scaffold.
Authors of publication	Suzuki, Naoya; Suda, Kayo; Yokogawa, Daisuke; Kitoh-Nishioka, Hirotaka; Irle, Stephan; Ando, Akihiro; Abegão, Luis M G; Kamada, Kenji; Fukazawa, Aiko; Yamaguchi, Shigehiro
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	10
Pages of publication	2666 - 2673
a	7.4148 ± 0.0001 Å
b	10.3516 ± 0.0003 Å
c	14.6348 ± 0.0003 Å
α	82.054 ± 0.008°
β	79.877 ± 0.007°
γ	73.007 ± 0.007°
Cell volume	1053.02 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0324
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228638 (current)	2019-11-17	cif/ Updating files of 1548853, 1548854 Original log message: Adding full bibliography for 1548853--1548854.cif.	1548853.cif
206069	2018-02-02	cif/ Adding structures of 1548853, 1548854 via cif-deposit CGI script.	1548853.cif