Crystallography Open Database

Information card for entry 7230164

Preview

Coordinates	7230164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 Ir N O
Calculated formula	C36 H32 Ir N O
SMILES	[Ir]123456([n]7c(cccc7)C(=O)c7c(cccc7)C1=C(c1ccccc1)c1c2cccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
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	17.5282 ± 0.0005 Å
b	11.548 ± 0.0003 Å
c	13.785 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2790.3 ± 0.13 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.049
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
206443 (current)	2018-02-15	cif/ Adding structures of 7230161, 7230162, 7230163, 7230164, 7230165, 7230166, 7230167 via cif-deposit CGI script.	7230164.cif