Crystallography Open Database

Information card for entry 4085515

Preview

Coordinates	4085515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H43 F6 Ir N6 O0.5 P
Calculated formula	C36 H38 F6 Ir N6 P
Title of publication	Mechanistic Insights into Transfer Hydrogenation Catalysis by [Ir(cod)(NHC)2]+Complexes with Functionalized N-Heterocyclic Carbene Ligands
Authors of publication	Jiménez, M. Victoria; Fernández-Tornos, Javier; Pérez-Torrente, Jesús J.; Modrego, Francisco J.; Garc\?ía-Orduña, Pilar; Oro, Luis A.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	5
Pages of publication	926
a	12.1243 ± 0.0009 Å
b	19.5765 ± 0.0015 Å
c	15.7923 ± 0.0012 Å
α	90°
β	102.85 ± 0.001°
γ	90°
Cell volume	3654.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4085515.cif
134867	2015-04-04	cif/ Updating files of 4085513, 4085514, 4085515 Original log message: Adding full bibliography for 4085513--4085515.cif.	4085515.cif
131854	2015-02-14	cif/ Adding structures of 4085513, 4085514, 4085515 via cif-deposit CGI script.	4085515.cif