Crystallography Open Database

Information card for entry 1570653

Preview

Coordinates	1570653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H44 Cl4 N6
Calculated formula	C58 H44 Cl4 N6
SMILES	c1(c(c(C#N)c(c(c1C#N)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space.
Authors of publication	Chatterjee, Abhijit; Chatterjee, Joy; Sappati, Subrahmanyam; Tanwar, Riteeka; Ambhore, Madan D.; Arfin, Habibul; Umesh, Rintu M.; Lahiri, Mayurika; Mandal, Pankaj; Hazra, Partha
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	47
Pages of publication	13832 - 13841
a	12.415 ± 0.002 Å
b	11.6613 ± 0.0019 Å
c	17.594 ± 0.003 Å
α	90°
β	109.655 ± 0.005°
γ	90°
Cell volume	2398.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1258
Residual factor for significantly intense reflections	0.1161
Weighted residual factors for significantly intense reflections	0.3582
Weighted residual factors for all reflections included in the refinement	0.3634
Goodness-of-fit parameter for all reflections included in the refinement	1.339
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
288674 (current)	2024-01-04	cif/ Adding structures of 1570652, 1570653 via cif-deposit CGI script.	1570653.cif