Crystallography Open Database

Information card for entry 7230165

Preview

Coordinates	7230165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 Ir N O2
Calculated formula	C38 H38 Ir N O2
SMILES	[Ir]123456([n]7c(Cc8c(C1=C(c1c3cc(OC)cc1)c1ccc(OC)cc1)cccc8)cccc7)[c]1([c]5([c]6([c]4([c]21C)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	10.6814 ± 0.0005 Å
b	15.2053 ± 0.0007 Å
c	18.938 ± 0.0008 Å
α	90°
β	101.078 ± 0.004°
γ	90°
Cell volume	3018.5 ± 0.2 Å³
Cell temperature	143.2 ± 0.3 K
Ambient diffraction temperature	143.2 ± 0.3 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7230165.cif