Crystallography Open Database

Information card for entry 1546823

Preview

Coordinates	1546823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H29 Cl2 Ir N2 O2
Calculated formula	C19 H29 Cl2 Ir N2 O2
SMILES	[Ir]12345(Cl)([N](OC)=C(c6[n]1cccc6)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-].OC
Title of publication	Direct transformation of 2-acetylpyridine oxime esters into α-oxygenated imines in an Ir( <scp>iii</scp> ) complex
Authors of publication	Takahashi, Hiroyuki; Kodama, Shintaro; Ishii, Youichi
Journal of publication	Dalton Transactions
Year of publication	2017
Journal volume	46
Journal issue	36
Pages of publication	12032 - 12035
a	11.7603 ± 0.0011 Å
b	12.1239 ± 0.0012 Å
c	15.2286 ± 0.0015 Å
α	90°
β	91.3973 ± 0.0015°
γ	90°
Cell volume	2170.7 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
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	0.0296
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546823.cif
199937	2017-08-25	cif/ Adding structures of 1546823, 1546824 via cif-deposit CGI script.	1546823.cif