Crystallography Open Database

Information card for entry 1529345

Preview

Coordinates	1529345.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(PNP)Ir=C=C(4-Me-C6H4)(Bpin)
Formula	C41 H59 B Ir N O2 P2
Calculated formula	C41 H59 B Ir N O2 P2
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	14.2754 ± 0.0005 Å
b	16.7152 ± 0.0006 Å
c	18.3801 ± 0.0007 Å
α	66.601 ± 0.002°
β	89.641 ± 0.002°
γ	87.421 ± 0.002°
Cell volume	4020.7 ± 0.3 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	1529345.cif
152766	2015-08-05	cif/ Adding structures of 1529345, 1529346, 1529347, 1529348 via cif-deposit CGI script.	1529345.cif