Crystallography Open Database

Information card for entry 1559172

Preview

Coordinates	1559172.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-NO2radical
Chemical name	2-NO2radical
Formula	C31 H38 N5 O4
Calculated formula	C31 H38 N5 O4
SMILES	O(c1c2[C]3c4c(N(c5c3c(OC)ccc5)CCCN(C)C)ccc(N(=O)=O)c4N(c2ccc1)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	10.834 ± 0.007 Å
b	11.01 ± 0.007 Å
c	13.357 ± 0.009 Å
α	71.977 ± 0.017°
β	84.217 ± 0.017°
γ	64.762 ± 0.017°
Cell volume	1369.6 ± 1.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
256692 (current)	2020-09-24	cif/ Adding structures of 1559172, 1559173, 1559174, 1559175 via cif-deposit CGI script.	1559172.cif