Crystallography Open Database

Information card for entry 4515855

Preview

Coordinates	4515855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O2 S2
Calculated formula	C23 H22 N2 O2 S2
SMILES	S(C)c1ccc(/N=C/c2c(O)c(/C=N/c3ccc(SC)cc3)cc(OC)c2)cc1
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	10.0414 ± 0.0004 Å
b	15.0433 ± 0.0006 Å
c	15.5315 ± 0.0006 Å
α	93.055 ± 0.003°
β	107.51 ± 0.004°
γ	106.789 ± 0.004°
Cell volume	2116.64 ± 0.16 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 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	0.0606
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
250444 (current)	2020-04-07	cif/4 Fixing Z values and formulae	4515855.cif
225955	2019-11-10	cif/ Adding structures of 4515855 via cif-deposit CGI script.	4515855.cif