Crystallography Open Database

Information card for entry 7230162

Preview

Coordinates	7230162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 Cl Ir N O3
Calculated formula	C37 H35 Cl Ir N O3
SMILES	[Ir]12345(Cl)(OC6(c7[n]1cccc7)c1c(cccc1)C(=C6C(=O)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O
Title of publication	Aromatic alkyne insertion into six-membered cyclometalated pyridine complexes of iridium: different insertion modes and structurally novel products
Authors of publication	Chu, Xiaodan; Zhang, Shaowei; Wang, Zhuo; Li, Tongyu; Zhu, Bolin
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	13
Pages of publication	7164
a	8.2945 ± 0.0002 Å
b	24.479 ± 0.0007 Å
c	15.6644 ± 0.0004 Å
α	90°
β	101.702 ± 0.003°
γ	90°
Cell volume	3114.41 ± 0.15 Å³
Cell temperature	151 ± 0.3 K
Ambient diffraction temperature	151 ± 0.3 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	0.042
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206443 (current)	2018-02-15	cif/ Adding structures of 7230161, 7230162, 7230163, 7230164, 7230165, 7230166, 7230167 via cif-deposit CGI script.	7230162.cif