Crystallography Open Database

Information card for entry 4127698

Preview

Coordinates	4127698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 B2 N2 O4
Calculated formula	C30 H46 B2 N2 O4
SMILES	B1(c2nc(cc(c2)C(C)(C)C)c2cc(cc(B3OC(C)(C)C(C)(C)O3)n2)C(C)(C)C)OC(C)(C)C(C)(C)O1
Title of publication	Origin of the Difference in Reactivity between Ir Catalysts for the Borylation of C-H Bonds.
Authors of publication	Oeschger, Raphael J.; Larsen, Matthew A.; Bismuto, Alessandro; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16479 - 16485
a	14.0153 ± 0.0003 Å
b	11.1661 ± 0.0003 Å
c	19.0586 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2982.6 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220891 (current)	2019-11-02	cif/ Adding structures of 4127698 via cif-deposit CGI script.	4127698.cif