Crystallography Open Database

Information card for entry 4078241

Preview

Coordinates	4078241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H43 Cl2 Ir N2 O6
Calculated formula	C33 H43 Cl2 Ir N2 O6
Title of publication	Alternative Energy Input for Transfer Hydrogenation using Iridium NHC Based Catalysts in Glycerol as Hydrogen Donor and Solvent
Authors of publication	Azua, Arturo; Mata, Jose A.; Peris, Eduardo; Lamaty, Frederic; Martinez, Jean; Colacino, Evelina
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	10
Pages of publication	3911
a	7.8446 ± 0.0009 Å
b	28.21 ± 0.002 Å
c	8.2365 ± 0.001 Å
α	90°
β	114.61 ± 0.014°
γ	90°
Cell volume	1657.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178671 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/82.	4078241.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078241.cif
59863	2012-06-14	cif/ Adding structures of 4078239, 4078240, 4078241 via cif-deposit CGI script.	4078241.cif