Crystallography Open Database

Information card for entry 7237501

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Coordinates	7237501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 B2 F2
Calculated formula	C45 H40 B2 F2
Title of publication	Doubly boron-doped pentacenes as emitters for OLEDs
Authors of publication	John, Alexandra; Bolte, Michael; Lerner, Hans-Wolfram; Meng, Guoyun; Wang, Suning; Peng, Tai; Wagner, Matthias
Journal of publication	Journal of Materials Chemistry C
Year of publication	2018
Journal volume	6
Journal issue	40
Pages of publication	10881
a	20.3634 ± 0.0014 Å
b	7.6539 ± 0.0004 Å
c	24.5216 ± 0.0016 Å
α	90°
β	108.846 ± 0.005°
γ	90°
Cell volume	3617 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0997
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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