Crystallography Open Database

Information card for entry 1549357

Preview

Coordinates	1549357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H54 Ir N P2
Calculated formula	C37 H54 Ir N P2
SMILES	[IrH]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(c1ccccc1)C#Cc1ccccc1
Title of publication	Formal oxidative addition of a C-H bond by a 16e iridium(i) complex involves metal-ligand cooperation.
Authors of publication	Kumar, Amit; Feller, Moran; Ben-David, Yehoshoa; Diskin-Posner, Yael; Milstein, David
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	42
Pages of publication	5365 - 5368
a	9.1192 ± 0.0004 Å
b	10.6683 ± 0.0005 Å
c	17.8231 ± 0.0005 Å
α	93.18 ± 0.003°
β	92.823 ± 0.003°
γ	95.767 ± 0.004°
Cell volume	1719.89 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
228158 (current)	2019-11-17	cif/ Updating files of 1549357 Original log message: Adding full bibliography for 1549357.cif.	1549357.cif
207589	2018-05-01	cif/ Adding structures of 1549357 via cif-deposit CGI script.	1549357.cif