Crystallography Open Database

Information card for entry 1552950

Preview

Coordinates	1552950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H50 N2 O4
Calculated formula	C66 H50 N2 O4
Title of publication	Modulation of circularly polarized luminescence through excited-state symmetry breaking and interbranched exciton coupling in helical push-pull organic systems.
Authors of publication	Dhbaibi, Kais; Favereau, Ludovic; Srebro-Hooper, Monika; Quinton, Cassandre; Vanthuyne, Nicolas; Arrico, Lorenzo; Roisnel, Thierry; Jamoussi, Bassem; Poriel, Cyril; Cabanetos, Clément; Autschbach, Jochen; Crassous, Jeanne
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	2
Pages of publication	567 - 576
a	15.2114 ± 0.0017 Å
b	15.0318 ± 0.0019 Å
c	22.042 ± 0.002 Å
α	90°
β	93.831 ± 0.004°
γ	90°
Cell volume	5028.7 ± 1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1354
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.2509
Weighted residual factors for all reflections included in the refinement	0.278
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
250223 (current)	2020-04-05	cif/ Updating files of 1552950 Original log message: Adding full bibliography for 1552950.cif.	1552950.cif
247641	2020-02-04	cif/ Updating files of 1552950 Original log message: Adding full bibliography for 1552950.cif.	1552950.cif
231104	2019-11-21	cif/ Adding structures of 1552950 via cif-deposit CGI script.	1552950.cif