Crystallography Open Database

Information card for entry 7219974

7219973 << 7219974 >> 7219975

Preview

Coordinates	7219974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H27 N S
Calculated formula	C39 H27 N S
SMILES	s1c(nc2c1cccc2)c1cc(ccc1)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Mechanochromism and aggregation induced emission in benzothiazole substituted tetraphenylethylenes: A structure function correlation.
Authors of publication	Misra, Rajneesh; Jadhav, Thaksen; Dhokale, Bhausaheb; Shaikh, Mobin M.
Journal of publication	RSC Adv.
Year of publication	2015
a	9.0713 ± 0.0008 Å
b	11.724 ± 0.0011 Å
c	13.873 ± 0.0007 Å
α	91.129 ± 0.006°
β	101.715 ± 0.006°
γ	97.624 ± 0.007°
Cell volume	1430.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181910 (current)	2016-04-06	cif/7 Fixing Z values and formulae	7219974.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7219974.cif
134331	2015-03-24	cif/ Adding structures of 7219974, 7219975 via cif-deposit CGI script.	7219974.cif