Crystallography Open Database

Information card for entry 4130447

Preview

Coordinates	4130447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H60 B Ir O4 P2
Calculated formula	C32 H60 B Ir O4 P2
SMILES	[Ir]123([P](Oc4c2c(O[P]3(C(C)C)C(C)C)c(cc4C(C)(C)C)C(C)(C)C)(C(C)C)C(C)C)[B]2([H]1)OC(C(O2)(C)C)(C)C
Title of publication	High-Turnover Aromatic C-H Borylation Catalyzed by POCOP-Type Pincer Complexes of Iridium.
Authors of publication	Press, Loren P.; Kosanovich, Alex J.; McCulloch, Billy J.; Ozerov, Oleg V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	30
Pages of publication	9487 - 9497
a	19.124 ± 0.005 Å
b	7.909 ± 0.002 Å
c	24.508 ± 0.007 Å
α	90°
β	104.134 ± 0.003°
γ	90°
Cell volume	3594.7 ± 1.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0502
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
240878 (current)	2019-11-25	cif/ Adding structures of 4130445, 4130446, 4130447 via cif-deposit CGI script.	4130447.cif