Crystallography Open Database

Information card for entry 1512307

Preview

Coordinates	1512307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 N4
Calculated formula	C32 H22 N4
SMILES	n1(c2ccccc2c2ccccc12)c1ccccc1c1nnc(n1c1ccccc1)c1ccccc1
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	9.949 ± 0.0004 Å
b	25.4328 ± 0.001 Å
c	9.7167 ± 0.0004 Å
α	90°
β	96.727 ± 0.004°
γ	90°
Cell volume	2441.7 ± 0.17 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
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	0.058
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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