Crystallography Open Database

Information card for entry 7230163

Preview

Coordinates	7230163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H43 Br4 Cl5 Ir N O
Calculated formula	C52 H43 Br4 Cl5 Ir N O
SMILES	[Ir]12345(Cl)([n]6c(cccc6)C6(OC(=C(c7c6c1ccc7)c1ccc(Br)cc1)c1ccc(Br)cc1)/C(=C/c1ccc(Br)cc1)c1ccc(Br)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.ClCCl.ClCCl
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	23.3666 ± 0.0004 Å
b	18.5319 ± 0.0004 Å
c	23.8394 ± 0.0004 Å
α	90°
β	101.938 ± 0.0018°
γ	90°
Cell volume	10099.8 ± 0.3 Å³
Cell temperature	134.5 ± 0.7 K
Ambient diffraction temperature	134.5 ± 0.7 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	7230163.cif