Crystallography Open Database

Information card for entry 4115729

Preview

Coordinates	4115729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 N2 O2
Calculated formula	C28 H36 N2 O2
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	6.1933 ± 0.0004 Å
b	11.495 ± 0.001 Å
c	17.478 ± 0.002 Å
α	104.577 ± 0.008°
β	99.635 ± 0.008°
γ	94.942 ± 0.008°
Cell volume	1176.5 ± 0.2 Å³
Cell temperature	148 K
Ambient diffraction temperature	148 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	0.052
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections	0.054
Weighted residual factors for significantly intense reflections	0.053
Goodness-of-fit parameter for significantly intense reflections	1.45
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115729.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4115729.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115729.cif
69453	2012-12-18	cif/ Adding structures of 4115729 via cif-deposit CGI script.	4115729.cif