Crystallography Open Database

Information card for entry 4101091

Preview

Coordinates	4101091.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C40 H31 N3 O
Calculated formula	C40 H31 N3 O
SMILES	o1c(c2ccc(C#CC#Cc3ccc(cc3)N(c3ccccc3)c3ccccc3)cc2)nnc1c1ccc(C(C)(C)C)cc1
Title of publication	Molecular wires comprising π-extended ethynyl- and butadiynyl-2,5-diphenyl-1,3,4-oxadiazole derivatives: synthesis, redox, structural and optoelectronic properties.
Authors of publication	Wang, Changsheng; Pålsson, Lars-Olof; Batsanov, Andrei S.; Bryce, Martin R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
a	9.827 ± 0.001 Å
b	12.841 ± 0.003 Å
c	14.572 ± 0.003 Å
α	105.15 ± 0.01°
β	107.81 ± 0.01°
γ	105.96 ± 0.01°
Cell volume	1558.7 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4101091.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4101091.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4101091.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4101091.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101091.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4101091.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4101091.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.	4101091.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/'	4101091.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4101091.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.	4101091.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)	4101091.cif