Crystallography Open Database

Information card for entry 8000011

Preview

Coordinates	8000011.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C24 H27 N5
Calculated formula	C24 H27 N5
SMILES	CN(C)c1ccc(cc1)/C=C/c1nc(C)nc(/C=C/c2ccc(cc2)N(C)C)n1
Title of publication	Cooperative Enhancement of Two-photon Absorption of Multibranched Compounds with Vinylenes Attaching to the s-Triazine Core
Authors of publication	Yue-Zhi Cui; Qi Fang; Gang Xue; Gui-Bao Xu; Lei Yin; Wen-Tao Yu
Journal of publication	Chemistry Letters
Year of publication	2005
Journal volume	34
Journal issue	5
Pages of publication	644
a	6.528 ± 0.005 Å
b	7.994 ± 0.005 Å
c	20.615 ± 0.005 Å
α	90 ± 0.005°
β	92.192 ± 0.005°
γ	90 ± 0.005°
Cell volume	1075 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2439
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	0.872
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	8000011.cif
211175	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000011.cif
202018	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8000011.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.	8000011.cif
120070	2014-07-11	cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8.	8000011.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8000011.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	8000011.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.	8000011.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.	8000011.cif
21	2008-01-26	Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax.	8000011.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/'	8000011.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8000011.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.	8000011.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)	8000011.cif