Crystallography Open Database

Information card for entry 1560276

Preview

Coordinates	1560276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H46 N Na O6
Calculated formula	C32 H46 N Na O6
SMILES	[Na]123([O](CC[O]1C)C)([O](CC[O]2C)C)[O](CC[O]3C)C.[N-](=Cc1ccccc1)=C(c1ccccc1)c1ccccc1
Title of publication	Synthesis of an elusive, stable 2-azaallyl radical guided by electrochemical and reactivity studies of 2-azaallyl anions
Authors of publication	Panetti, Grace B.; Carroll, Patrick J.; Gau, Michael R.; Manor, Brian C.; Schelter, Eric J.; Walsh, Patrick J.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	12
Pages of publication	4405 - 4410
a	11.6153 ± 0.0005 Å
b	11.6198 ± 0.0005 Å
c	12.645 ± 0.0006 Å
α	104.751 ± 0.002°
β	95.937 ± 0.002°
γ	99.774 ± 0.002°
Cell volume	1607.08 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
263715 (current)	2021-04-05	cif/ Updating files of 1560274, 1560275, 1560276, 1560277, 1560278 Original log message: Adding full bibliography for 1560274--1560278.cif.	1560276.cif
261782	2021-02-05	cif/ Adding structures of 1560274, 1560275, 1560276, 1560277, 1560278 via cif-deposit CGI script.	1560276.cif