Crystallography Open Database

Information card for entry 4135523

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Coordinates	4135523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H28 B F9 N2
Calculated formula	C35 H28 B F9 N2
Title of publication	Introducing the Dihydro-1,3-azaboroles: Convenient Entry by a Three-Component Reaction, Synthetic and Photophysical Application
Authors of publication	Li, Jun; Daniliuc, Constantin G.; Kartha, Kalathil K.; Fernández, Gustavo; Kehr, Gerald; Erker, Gerhard
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
a	8.6969 ± 0.0001 Å
b	11.9109 ± 0.0002 Å
c	17.6858 ± 0.0003 Å
α	92.728 ± 0.001°
β	95.676 ± 0.001°
γ	97.742 ± 0.001°
Cell volume	1802.98 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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