Crystallography Open Database

Information card for entry 4001615

Preview

Coordinates	4001615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H39 N3
Calculated formula	C49 H39 N3
SMILES	n1c(n(c2c1c1ccccc1c1c2cccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
Title of publication	High Efficiency Nondoped Deep-Blue Organic Light Emitting Devices Based on Imidazole-π-triphenylamine Derivatives
Authors of publication	Zhang, Ying; Lai, Shiu-Lun; Tong, Qing-Xiao; Lo, Ming-Fai; Ng, Tsz-Wai; Chan, Mei-Yee; Wen, Zhi-Chun; He, Jun; Jeff, Kc-Sham; Tang, Xiang-Lin; Liu, Wei-Min; Ko, Chi-Chiu; Wang, Peng-Fei; Lee, Chun-Sing
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	1
Pages of publication	61
a	9.2677 ± 0.0004 Å
b	10.9653 ± 0.0004 Å
c	19.0829 ± 0.0007 Å
α	82.027 ± 0.003°
β	76.142 ± 0.003°
γ	81.632 ± 0.003°
Cell volume	1851.85 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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