Crystallography Open Database

Information card for entry 4068108

Preview

Coordinates	4068108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.4 H41.8 B Cl0.8 Ir N6 O9.5
Calculated formula	C30.4 H41.8 B Cl0.8 Ir N6 O9.5
Title of publication	Decarbonylation of Aliphatic Aldehydes by a TpMe2Ir(III) Metallacyclopentadiene
Authors of publication	Roa, Arián E.; Salazar, Verónica; López-Serrano, Joaquín; Oñate, Enrique; Paneque, Margarita; Poveda, Manuel L.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	2
Pages of publication	716
a	10.9591 ± 0.0005 Å
b	15.4387 ± 0.0007 Å
c	23.2626 ± 0.0011 Å
α	78.053 ± 0.001°
β	84.774 ± 0.001°
γ	69.855 ± 0.001°
Cell volume	3614.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4068108.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068108.cif
38084	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068108 via cif-deposit CGI script.	4068108.cif