Crystallography Open Database

Information card for entry 4515856

Preview

Coordinates	4515856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 N O2 S
Calculated formula	C15 H15 N O2 S
SMILES	S(c1ccc(/N=C/c2c(ccc(OC)c2)O)cc1)C
Title of publication	Facile Synthesis of an Organic Solid State Near-Infrared-Emitter with Large Stokes Shift via Excited-State Intramolecular Proton Transfer.
Authors of publication	Gupta, Abhishek Kumar; Kumar, Ashwani; Singh, Ranjit; Devi, Manisha; Dhir, Abhimanew; Pradeep, Chullikkattil P.
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	10
Pages of publication	14341 - 14348
a	5.2088 ± 0.0003 Å
b	9.272 ± 0.0006 Å
c	28.3737 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1370.34 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.1816
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225956 (current)	2019-11-10	cif/ Adding structures of 4515856 via cif-deposit CGI script.	4515856.cif