Crystallography Open Database

Information card for entry 4515854

Preview

Coordinates	4515854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 N2 O2 S2
Calculated formula	C25 H26 N2 O2 S2
SMILES	S(c1ccc(/N=C/c2cc(OC)cc(/C=N/c3ccc(SC)cc3)c2OCC)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	10.8541 ± 0.0014 Å
b	11.169 ± 0.002 Å
c	12.0753 ± 0.0017 Å
α	112.082 ± 0.015°
β	94.659 ± 0.011°
γ	115.759 ± 0.015°
Cell volume	1168.1 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.1491
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.198
Weighted residual factors for all reflections included in the refinement	0.267
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation probe	x-ray
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
225954 (current)	2019-11-10	cif/ Adding structures of 4515854 via cif-deposit CGI script.	4515854.cif