Crystallography Open Database

Information card for entry 4030471

Preview

Coordinates	4030471.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	20120034
Formula	C22 H25 Cl Ir N3
Calculated formula	C22 H25 Cl Ir N3
SMILES	[Ir]12345(Cl)([n]6cccnc6N6c7c(CC6)cccc17)[c]1([c]2([c]3(C)[c]4([c]51C)C)C)C
Title of publication	Iridium(III)-Catalyzed C-7 Selective C-H Alkynylation of Indolines at Room Temperature.
Authors of publication	Wu, Yunxiang; Yang, Yaxi; Zhou, Bing; Li, Yuanchao
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1946 - 1951
a	8.299 ± 0.0006 Å
b	10.7164 ± 0.0008 Å
c	11.8135 ± 0.0009 Å
α	95.36 ± 0.003°
β	91.437 ± 0.002°
γ	106.618 ± 0.002°
Cell volume	1000.88 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0169
Residual factor for significantly intense reflections	0.0161
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.0501
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
178483 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04.	4030471.cif
132938	2015-03-04	cif/ Updating files of 4030471 Original log message: Adding full bibliography for 4030471.cif.	4030471.cif
129919	2015-01-17	cif/ Adding structures of 4030471 via cif-deposit CGI script.	4030471.cif