Crystallography Open Database

Information card for entry 4135368

Preview

Coordinates	4135368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 N2 O2
Calculated formula	C27 H20 N2 O2
Title of publication	Axially and Helically Chiral Cationic Radical Bicarbazoles: SOMO-HOMO Level Inversion and Chirality Impact on the Stability of Mono- and Diradical Cations.
Authors of publication	Kasemthaveechok, Sitthichok; Abella, Laura; Jean, Marion; Cordier, Marie; Roisnel, Thierry; Vanthuyne, Nicolas; Guizouarn, Thierry; Cador, Olivier; Autschbach, Jochen; Crassous, Jeanne; Favereau, Ludovic
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	48
Pages of publication	20409 - 20418
a	13.408 ± 0.002 Å
b	18.225 ± 0.002 Å
c	7.9041 ± 0.0011 Å
α	90°
β	94.302 ± 0.006°
γ	90°
Cell volume	1926 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
259524 (current)	2020-12-04	cif/ Updating files of 4135368, 4135369, 4135370, 4135371 Original log message: Adding full bibliography for 4135368--4135371.cif.	4135368.cif
259177	2020-11-19	cif/ Adding structures of 4135368 via cif-deposit CGI script.	4135368.cif