Crystallography Open Database

Information card for entry 7214237

Preview

Coordinates	7214237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 N2 O2 S2
Calculated formula	C21 H14 N2 O2 S2
SMILES	s1c(nc2ccccc12)c1cc(OC)cc(c1O)c1sc2c(n1)cccc2
Title of publication	Highly efficient solid-state red fluorophores using ESIPT: crystal packing and fluorescence properties of alkoxy-substituted dibenzothiazolylphenols
Authors of publication	Sakai, Ken-ichi; Kawamura, Hiroshi; Kobayashi, Noriyuki; Ishikawa, Takaaki; Ikeda, Chiori; Kikuchi, Takemitsu; Akutagawa, Tomoyuki
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	3180
a	37.1672 ± 0.0011 Å
b	3.83724 ± 0.0001 Å
c	30.9227 ± 0.0008 Å
α	90°
β	130.277 ± 0.0013°
γ	90°
Cell volume	3364.66 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.2371
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
180473 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/42.	7214237.cif
108270	2014-03-30	cif/ Adding structures of 7214237, 7214238 via cif-deposit CGI script.	7214237.cif