Crystallography Open Database

Information card for entry 1559175

Preview

Structure parameters

Chemical name	2-Hcation
Formula	C32 H41 B Cl2 F4 N4 O2
Calculated formula	C32 H41 B Cl2 F4 N4 O2
Title of publication	Persistent, highly localized, and tunable [4]helicene radicals
Authors of publication	Shaikh, Aslam C.; Moutet, Jules; Veleta, José M.; Hossain, Md Mubarak; Bloch, Jan; Astashkin, Andrei V.; Gianetti, Thomas L.
Journal of publication	Chemical Science
Year of publication	2020
a	11.511 ± 0.0003 Å
b	12.4254 ± 0.0003 Å
c	13.1831 ± 0.0003 Å
α	85.106 ± 0.0018°
β	78.778 ± 0.002°
γ	64.945 ± 0.003°
Cell volume	1675.47 ± 0.08 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.0699
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559175.cif
256692	2020-09-24	cif/ Adding structures of 1559172, 1559173, 1559174, 1559175 via cif-deposit CGI script.	1559175.cif