Crystallography Open Database

Information card for entry 4130965

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Coordinates	4130965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 B2 Cl4 F N O7 S
Calculated formula	C30 H46 B2 Cl4 F N O7 S
Title of publication	Ion Pair-Directed Regiocontrol in Transition-Metal Catalysis: A Meta-Selective C-H Borylation of Aromatic Quaternary Ammonium Salts.
Authors of publication	Davis, Holly J.; Mihai, Madalina T.; Phipps, Robert J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	39
Pages of publication	12759 - 12762
a	33.5416 ± 0.001 Å
b	7.4594 ± 0.0002 Å
c	15.8608 ± 0.0005 Å
α	90°
β	106.7 ± 0.003°
γ	90°
Cell volume	3801 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	8
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.2727
Weighted residual factors for all reflections included in the refinement	0.2915
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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