Crystallography Open Database

Information card for entry 7247613

Preview

Coordinates	7247613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H45 Cl Ir N2 O3 P
Calculated formula	C50 H45 Cl Ir N2 O3 P
SMILES	[Ir]12(Cl)([P](c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)([n]3ccccc3c3ccccc13)[n]1ccccc1c1ccccc21.c1cccc(c1)C
Title of publication	Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
Authors of publication	Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	45
Pages of publication	31948 - 31961
a	12.911 ± 0.006 Å
b	13.195 ± 0.006 Å
c	14.842 ± 0.007 Å
α	82.321 ± 0.012°
β	72.051 ± 0.01°
γ	63.435 ± 0.01°
Cell volume	2151.5 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0881
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
287190 (current)	2023-11-01	cif/ Adding structures of 7247609, 7247610, 7247611, 7247612, 7247613, 7247614, 7247615 via cif-deposit CGI script.	7247613.cif