Crystallography Open Database

Information card for entry 4515306

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Structure parameters

Formula	C52 H37 N5
Calculated formula	C52 H37 N5
SMILES	n1(c2c(c3nc(nc(n3)c3ccccc3)c3ccccc3)c(n3c4c(c5c3cccc5)cccc4)ccc2)c2c(c3c1cccc3)cccc2.c1(ccccc1)C
Title of publication	Dihedral Angle Control of Blue Thermally Activated Delayed Fluorescent Emitters through Donor Substitution Position for Efficient Reverse Intersystem Crossing.
Authors of publication	Oh, Chan Seok; Pereira, Daniel de Sa; Han, Si Hyun; Park, Hee-Jun; Higginbotham, Heather F.; Monkman, Andrew P.; Lee, Jun Yeob
Journal of publication	ACS applied materials & interfaces
Year of publication	2018
Journal volume	10
Journal issue	41
Pages of publication	35420 - 35429
a	11.1768 ± 0.0011 Å
b	12.6856 ± 0.0012 Å
c	15.1208 ± 0.0013 Å
α	84.883 ± 0.004°
β	69.738 ± 0.004°
γ	77.024 ± 0.004°
Cell volume	1959.7 ± 0.3 Å³
Cell temperature	306 ± 2 K
Ambient diffraction temperature	306 ± 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	0.186
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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