Crystallography Open Database

Information card for entry 7151423

Preview

Coordinates	7151423.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/p- xylene complex
Formula	C64 H32 N14 S4
Calculated formula	C64 H32 N14 S4
SMILES	C(#N)C(=C(c1ccc(s1)c1ccc(n1c1ccccc1)c1sc(cc1)C(=C(C#N)C#N)C#N)C#N)C#N.c1cc(ccc1C)C.C(#N)C(=C(c1ccc(c2ccc(n2c2ccccc2)c2sc(cc2)C(=C(C#N)C#N)C#N)s1)C#N)C#N
Title of publication	Formation of gold-like metal-lustrous inclusion crystals from 1-phenyl-2,5-bis[5-(tricyanoethenyl)-2-thienyl]pyrrole host and an electron-donating aromatic guest
Authors of publication	Ogura, Katsuyuki; Zhao, Rui; Mizuoka, Takashi; Akazome, Motohiro; Matsumoto, Shoji
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	21
Pages of publication	3845
a	9.935 ± 0.003 Å
b	27.547 ± 0.01 Å
c	12.211 ± 0.006 Å
α	90°
β	124.93 ± 0.05°
γ	90°
Cell volume	2740 ± 3 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.061
Weighted residual factors for all reflections	0.153
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections	2.516
Goodness-of-fit parameter for significantly intense reflections	0.978
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7151423.cif
180300	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14.	7151423.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151423.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151423.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' ) &	7151423.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.	7151423.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7151423.cif