Crystallography Open Database

Information card for entry 1559174

Preview

Coordinates	1559174.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-NO2cation
Chemical name	2-NO2cation
Formula	C31 H39 B F4 N5 O4
Calculated formula	C31 H38 B F4 N5 O4
SMILES	[B](F)(F)(F)[F-].O(c1c2c3c4c([n+](c2ccc1)CCCN(C)C)ccc(N(=O)=O)c4n(c1c3c(OC)ccc1)CCCN(C)C)C
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	22.423 ± 0.0007 Å
b	11.1591 ± 0.0004 Å
c	26.6457 ± 0.0011 Å
α	90°
β	113.726 ± 0.001°
γ	90°
Cell volume	6103.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0427
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256692 (current)	2020-09-24	cif/ Adding structures of 1559172, 1559173, 1559174, 1559175 via cif-deposit CGI script.	1559174.cif