Crystallography Open Database

Information card for entry 4130726

Preview

Coordinates	4130726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H56 B Ir N2 O2 P2
Calculated formula	C29 H56 B Ir N2 O2 P2
SMILES	C1c2cc(cc3C[P](C(C)C)(C(C)C)[IrH2](B4OC(C(C)(C)O4)(C)C)([P]1(C(C)C)C(C)C)[n]23)N1CCCC1
Title of publication	Cobalt-Catalyzed C(sp(2))-H Borylation: Mechanistic Insights Inspire Catalyst Design.
Authors of publication	Obligacion, Jennifer V.; Semproni, Scott P.; Pappas, Iraklis; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	33
Pages of publication	10645 - 10653
a	9.5 ± 0.0003 Å
b	17.9686 ± 0.0006 Å
c	10.8015 ± 0.0004 Å
α	90°
β	114.926 ± 0.001°
γ	90°
Cell volume	1672.09 ± 0.1 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0179
Residual factor for significantly intense reflections	0.0169
Weighted residual factors for significantly intense reflections	0.0417
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241108 (current)	2019-11-25	cif/ Adding structures of 4130722, 4130723, 4130724, 4130725, 4130726, 4130727, 4130728 via cif-deposit CGI script.	4130726.cif