Crystallography Open Database

Information card for entry 7234408

Preview

Coordinates	7234408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H49 N O6 S3
Calculated formula	C46 H49 N O6 S3
SMILES	c12c(cc(cc1)C#Cc1c3c(c(C=O)s1)OCCO3)Sc1cc(ccc1N2CCCCCCCCCCCCCCCC)C#Cc1c2c(c(C=O)s1)OCCO2
Title of publication	Rational design of phenothiazine (PTz) and ethylenedioxythiophene (EDOT) based donor-acceptor compounds with a molecular aggregation breaker for solid state emission in red and NIR regions
Authors of publication	Elumalai Ramachandran; Raghavachari Dhamodharan
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	8642 - 8648
a	5.3262 ± 0.0003 Å
b	13.177 ± 0.0009 Å
c	34.47 ± 0.002 Å
α	100.032 ± 0.003°
β	92.318 ± 0.002°
γ	95.724 ± 0.003°
Cell volume	2366.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1416
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.2482
Weighted residual factors for all reflections included in the refinement	0.2921
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
219122 (current)	2019-10-07	cif/ Adding structures of 7234408 via cif-deposit CGI script.	7234408.cif