Crystallography Open Database

Information card for entry 1508967

Preview

Coordinates	1508967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H54 Ir N3 P2
Calculated formula	C29 H54 Ir N3 P2
SMILES	[Ir]123([n]4c(N[P]1(C(C)(C)C)C(C)(C)C)cccc4N[P]2(C(C)(C)C)C(C)(C)C)[CH]1=[CH]3CCCCCC1
Title of publication	Iridium-Catalyzed Selective α-Alkylation of Unactivated Amides with Primary Alcohols.
Authors of publication	Guo, Le; Liu, Yinghua; Yao, Wubing; Leng, Xuebing; Huang, Zheng
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	5
Pages of publication	1144 - 1147
a	8.0462 ± 0.0009 Å
b	10.9096 ± 0.0012 Å
c	18.613 ± 0.002 Å
α	83.081 ± 0.002°
β	79.417 ± 0.002°
γ	71.196 ± 0.002°
Cell volume	1517.1 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0464
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508967.cif
75522	2013-03-10	cif/ Adding structures of 1508966, 1508967 via cif-deposit CGI script.	1508967.cif