Crystallography Open Database

Information card for entry 1560765

Preview

Coordinates	1560765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H26 N2
Calculated formula	C42 H26 N2
SMILES	Nc1ccc(cc1)C#Cc1ccc2ccc3c(c2c1)c1c(cc3)ccc2ccc3ccc(cc3c12)C#Cc1ccc(cc1)N
Title of publication	Achieving high circularly polarized luminescence with push‒pull helicenic systems: from rationalized design to top-emission CP-OLED applications
Authors of publication	Dhbaibi, Kais; Abella, Laura; Meunier-Della-Gatta, Sylvia; Roisnel, Thierry; Vanthuyne, Nicolas; Jamoussi, Bassem; Pieters, Grégory; Racine, Benoît; Quesnel, Etienne; Autschbach, Jochen; Crassous, Jeanne; Favereau, Ludovic
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	15
Pages of publication	5522 - 5533
a	13.9636 ± 0.0012 Å
b	12.6503 ± 0.0011 Å
c	17.3356 ± 0.0013 Å
α	90°
β	103.979 ± 0.003°
γ	90°
Cell volume	2971.5 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
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	0.0696
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
265931 (current)	2021-06-05	cif/ Updating files of 1560765, 1560766, 1560767 Original log message: Adding full bibliography for 1560765--1560767.cif.	1560765.cif
262367	2021-03-03	cif/ Adding structures of 1560765, 1560766, 1560767 via cif-deposit CGI script.	1560765.cif