Crystallography Open Database

Information card for entry 4000603

Preview

Coordinates	4000603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H51 N6 O10
Calculated formula	C37 H51 N6 O10
SMILES	[O]N1C(=N(=O)C(C1(C)C)(C)C)c1cc(ccc1)C(=O)Oc1c(ccc(c1)C1=N(=O)C(C(N1[O])(C)C)(C)C)C1=N(=O)C(C(N1[O])(C)C)(C)C.O=C(C)C.O
Title of publication	'Syntheses, Crystal Structures and Magnetic Properties of Nitronyl Nitroxide Triradicals Composed of Ground-State Singlet Biradicals and Monoradicals: Molecular Spin Clusters in the Crystal'
Authors of publication	Tomoaki Ise; Daisuke Shiomi; Kazunobu Sato; Takeji Takui
Journal of publication	Chemistry of Materials
Year of publication	2005
a	17.6802 ± 0.0009 Å
b	10.3712 ± 0.0004 Å
c	21.565 ± 0.001 Å
α	90°
β	96.092 ± 0.003°
γ	90°
Cell volume	3931.9 ± 0.3 Å³
Cell temperature	143.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000603.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4000603.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000603.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4000603.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4000603.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4000603.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000603.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4000603.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4000603.cif