Crystallography Open Database

Information card for entry 8100869

Preview

Coordinates	8100869.cif
External links	PubChem

Structure parameters

Formula	C24 H36 N6
Calculated formula	C24 H36 N6
SMILES	N12N=C([C@@]3(CCCC13N1N=C([C@]3(CCCC13N1N=C([C@@]3(CCCC213)C)C)C)C)C)C.N12N=C([C@]3(CCCC13N1N=C([C@@]3(CCCC13N1N=C([C@]3(CCCC213)C)C)C)C)C)C
Title of publication	Crystal structure of (3aα,8aα,13aβ)-3a,4,8a,9,13a, 14-hexamethyl-1,2,3, 3a,6,7,8,8a,11,12,13,13a-tris(cyclopenta[4,5:4', 5':4'',5'']pyrazolo) [1,5-a:1',5'-c:1'',5''-e]triazine, C~24~H~36~N~6~
Authors of publication	Peters, E.-M.; Peters, K.; Librera, C. P.; Adam, W.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	1
Pages of publication	123 - 125
a	9.767 ± 0.001 Å
b	16.724 ± 0.002 Å
c	27.337 ± 0.003 Å
α	90°
β	93.47 ± 0.01°
γ	90°
Cell volume	4457.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8100869.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8100869.cif
103177	2014-02-26	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100869.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8100869.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100869.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.	8100869.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.	8100869.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/'	8100869.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100869.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.	8100869.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)	8100869.cif