Crystallography Open Database

Information card for entry 7715434

Preview

Coordinates	7715434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 B F13 O3 S
Calculated formula	C13 B F13 O3 S
Title of publication	Direct C-H electrophilic borylation with (C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>B-NTf<sub>2</sub> to generate B-N dibenzo[<i>a</i>,<i>h</i>]pyrenes.
Authors of publication	Nguyen, Tony; Dutton, Jason L.; Chang, Chia Yun; Zhou, Wen; Piers, Warren E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	17
Pages of publication	7273 - 7281
a	33.0522 ± 0.0015 Å
b	11.2332 ± 0.0006 Å
c	8.4733 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3146 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7715434.html