Crystallography Open Database

Information card for entry 7203402

7203401 << 7203402 >> 7203403

Preview

Coordinates	7203402.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,5-Bis(2-(4-diphenylaminophenyl)-1,3,4-oxadiazol-5- yl)pyridine, deuterochloroform trisolvate
Chemical name	2,5-Bis[2-(4-diphenylaminophenyl)-1,3,4-oxadiazol-5- yl]pyridine, deuterochloroform trisolvate
Formula	C48 H31 Cl9 D3 N7 O2
Calculated formula	C48 H31 Cl9 D3 N7 O2
Title of publication	New electroluminescent bipolar compounds for balanced charge-transport and tuneable colour in organic light emitting diodes: triphenylamine?oxadiazole?fluorene triad molecules
Authors of publication	Kamtekar, Kiran T.; Wang, Changsheng; Bettington, Sylvia; Batsanov, Andrei S.; Perepichka, Igor F.; Bryce, Martin R.; Ahn, Jin H.; Rabinal, Mohammad; Petty, Michael C.
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	39
Pages of publication	3823
a	21.462 ± 0.006 Å
b	9.581 ± 0.003 Å
c	23.428 ± 0.006 Å
α	90°
β	96.48 ± 0.02°
γ	90°
Cell volume	4787 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.681
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180365 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/34.	7203402.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203402.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203402.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.	7203402.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203402.cif