Crystallography Open Database

Information card for entry 7242573

Preview

Coordinates	7242573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 Cl Ir N4 O
Calculated formula	C32 H22 Cl Ir N4 O
SMILES	O[N]1=Cc2[n]([Ir]31(Cl)([n]1c4c5c3cccc5ccc4ccc1)c1nc3c(cc1)ccc1ccccc31)cccc2
Title of publication	Unexpected ortho C‒H bond activation in coordinated 7,8-benzoquinoline: synthesis and characterisation of heteroleptic Ir(iii)-7,8-benzoquinoline complexes
Authors of publication	Pradhan, Kahnu Charan; Kisan, Hemanta K.; Pal, Satyanarayan
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	21
Pages of publication	12578 - 12582
a	9.2148 ± 0.0014 Å
b	28.241 ± 0.005 Å
c	10.6998 ± 0.0014 Å
α	90°
β	109.745 ± 0.004°
γ	90°
Cell volume	2620.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
263481 (current)	2021-03-31	cif/ Adding structures of 7242573 via cif-deposit CGI script.	7242573.cif