Crystallography Open Database

Information card for entry 1512309

Preview

Coordinates	1512309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H29 N5
Calculated formula	C44 H29 N5
SMILES	c1ccc(cc1)n1c(nnc1c1ccccc1n1c2ccccc2c2c1cccc2)c1ccccc1n1c2ccccc2c2c1cccc2
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	22.3172 ± 0.0009 Å
b	27.4649 ± 0.0009 Å
c	15.9655 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	9785.9 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
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.	1512309.cif
89086	2013-10-09	cif/ Adding structures of 1512309 via cif-deposit CGI script.	1512309.cif