Crystallography Open Database

Information card for entry 1517441

Preview

Coordinates	1517441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 Ir N2
Calculated formula	C23 H29 Ir N2
SMILES	[Ir]1234([n]5c(cc(cc5)C)N3c3c(C)cc(cc3C)C)[CH]3=[CH]4CC[CH]1=[CH]2CC3
Title of publication	The synthesis of pyrroles via acceptorless dehydrogenative condensation of secondary alcohols and 1,2-amino alcohols mediated by a robust and reusable catalyst based on nanometer-sized iridium particles
Authors of publication	Forberg, Daniel; Obenauf, Johannes; Friedrich, Martin; Hühne, Sven-Martin; Mader, Werner; Motz, Günter; Kempe, Rhett
Journal of publication	Catal. Sci. Technol.
Year of publication	2014
Journal volume	4
Journal issue	12
Pages of publication	4188
a	7.8138 ± 0.0003 Å
b	14.5845 ± 0.0005 Å
c	19.1054 ± 0.0007 Å
α	68.745 ± 0.003°
β	87.157 ± 0.003°
γ	75.844 ± 0.003°
Cell volume	1965.7 ± 0.13 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
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.	1517441.cif
128212	2014-12-06	cif/ Updating files of 1517441 Original log message: Adding full bibliography for 1517441.cif.	1517441.cif
122514	2014-08-27	cif/ Adding structures of 1517441 via cif-deposit CGI script.	1517441.cif