Crystallography Open Database

Information card for entry 1560767

Preview

Coordinates	1560767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H22 N2
Calculated formula	C44 H22 N2
SMILES	N#Cc1ccc(cc1)C#Cc1ccc2ccc3ccc4ccc5ccc6ccc(cc6c5c4c3c2c1)C#Cc1ccc(cc1)C#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	14.6129 ± 0.0006 Å
b	14.6129 Å
c	29.4748 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	6294 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1560767.cif
262367	2021-03-03	cif/ Adding structures of 1560765, 1560766, 1560767 via cif-deposit CGI script.	1560767.cif