Crystallography Open Database

Information card for entry 1512308

Preview

Coordinates	1512308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H31 N5 O
Calculated formula	C44 H31 N5 O
SMILES	c1ccc(cc1)n1c(nnc1c1c(cccc1n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2)c1ccccc1.O
Title of publication	Novel Ambipolar Orthogonal Donor‒Acceptor Host for Blue Organic Light Emitting Diodes
Authors of publication	Leung, Man-kit; Hsieh, Yu-Hsuan; Kuo, Ting-Yi; Chou, Pi-Tai; Lee, Jiun-Haw; Chiu, Tien-Lung; Chen, Hsin-Jen
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	4694
a	9.2561 ± 0.0007 Å
b	12.3803 ± 0.001 Å
c	16.0866 ± 0.0012 Å
α	105.134 ± 0.007°
β	96.161 ± 0.006°
γ	100.791 ± 0.007°
Cell volume	1724.1 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2423
Weighted residual factors for all reflections included in the refinement	0.2848
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	Yes
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.	1512308.cif
89085	2013-10-09	cif/ Adding structures of 1512308 via cif-deposit CGI script.	1512308.cif