Crystallography Open Database

Information card for entry 1504707

Preview

Coordinates	1504707.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2,3-terphenylbenzene
Chemical name	1-(4'-methylphenyl)-2,3-bis(4"-methoxyphenyl)-5-piperidin-1-yl) -benzene-4-carbonitrile
Formula	C33 H32 N2 O2
Calculated formula	C33 H32 N2 O2
SMILES	c1(c(c(c(cc1c1ccc(cc1)C)N1CCCCC1)C#N)c1ccc(cc1)OC)c1ccc(cc1)OC
Title of publication	Vapor-phase processable novel nonplanar donor-acceptor quateraryls for blue OLEDs(#).
Authors of publication	Goel, Atul; Dixit, Manish; Chaurasia, Sumit; Kumar, Amit; Raghunandan, Resmi; Maulik, P. R.; Anand, R. S.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2553 - 2556
a	10.822 ± 0.001 Å
b	23.126 ± 0.003 Å
c	11.615 ± 0.001 Å
α	90°
β	104.45 ± 0.01°
γ	90°
Cell volume	2814.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1488
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.2107
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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 1.	1504707.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504707.cif
42302	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504707 via cif-deposit CGI script.	1504707.cif