Crystallography Open Database

Information card for entry 7219975

7219974 << 7219975 >> 7219976

Preview

Coordinates	7219975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H28 N S
Calculated formula	C39 H28 N S
SMILES	s1c(nc2ccccc12)c1c(cccc1)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	8.0264 ± 0.0001 Å
b	25.9353 ± 0.0004 Å
c	14.2385 ± 0.0002 Å
α	90°
β	91.707 ± 0.001°
γ	90°
Cell volume	2962.67 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182989 (current)	2016-05-17	Fixing some Z values and formulae	7219975.cif
180530	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 7/21/99.	7219975.cif
134331	2015-03-24	cif/ Adding structures of 7219974, 7219975 via cif-deposit CGI script.	7219975.cif