Crystallography Open Database

Information card for entry 7234912

Preview

Coordinates	7234912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H0.25 B N
Calculated formula	C42 H40 B N
SMILES	B(c1c(cc(C)cc1C)C)(c1c(C)cc(C)cc1C)c1ccc(cc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
Title of publication	A highly twisted triarylborane-based biphenyl as an efficient host for blue and green phosphorescent OLEDs
Authors of publication	Chen Wang; Yi Yuan; Sheng-Yong Li; Zuo-Bang Sun; Zuo-Quan Jiang; Cui-Hua Zhao
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	7607 - 7613
a	17.866 ± 0.003 Å
b	9.2669 ± 0.0017 Å
c	21.413 ± 0.004 Å
α	90°
β	110.057 ± 0.0019°
γ	90°
Cell volume	3330.2 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0947
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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