Crystallography Open Database

Information card for entry 1529347

Preview

Coordinates	1529347.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(PNP)Ir(pi-alkynylboronate)
Formula	C47 H61 B F4 Ir N O2 P2
Calculated formula	C47 H61 B F4 Ir N O2 P2
SMILES	[Ir]123([P](c4c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c4)C)(C(C)C)C(C)C)[C](#[C]3c1ccc(cc1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C.Fc1ccccc1
Title of publication	Ligand survey results in identification of PNP pincer complexes of iridium as long-lived and chemoselective catalysts for dehydrogenative borylation of terminal alkynes
Authors of publication	Lee, Chun-I; DeMott, Jessica C.; Pell, Christopher J.; Christopher, Alyson; Zhou, Jia; Bhuvanesh, Nattamai; Ozerov, Oleg V.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	6572
a	14.781 ± 0.005 Å
b	26.065 ± 0.009 Å
c	12.544 ± 0.005 Å
α	90°
β	107.16 ± 0.019°
γ	90°
Cell volume	4618 ± 3 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	8
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	0.1014
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170997 (current)	2015-12-09	cif/ Updating files of 1529345, 1529346, 1529347, 1529348 Original log message: Adding full bibliography for 1529345--1529348.cif.	1529347.cif
152766	2015-08-05	cif/ Adding structures of 1529345, 1529346, 1529347, 1529348 via cif-deposit CGI script.	1529347.cif