Crystallography Open Database

Information card for entry 4115728

Preview

Coordinates	4115728.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Adamantyl bisnitroxide
Formula	C31 H40 N2 O2
Calculated formula	C31 H40 N2 O2
SMILES	O=[N](C(C)(C)C)c1ccc(cc1)/C(=C/1C2CC3CC1CC(C3)C2)c1ccc([N](=O)C(C)(C)C)cc1
Title of publication	Observation of a Hysteretic Phase Transition in a Crystalline Dinitroxide Biradical That Leads to Magnetic Bistability
Authors of publication	David A. Shultz; Rosario M. Fico; Paul D. Boyle; Jeff W. Kampf
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	10403 - 10404
a	6.2271 ± 0.0016 Å
b	12.17 ± 0.003 Å
c	17.882 ± 0.004 Å
α	99.872 ± 0.005°
β	99.659 ± 0.005°
γ	95.631 ± 0.005°
Cell volume	1304.9 ± 0.5 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 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	0.0832
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	0.896
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
178928 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/57.	4115728.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115728.cif
69452	2012-12-18	cif/ Adding structures of 4115728 via cif-deposit CGI script.	4115728.cif