Crystallography Open Database

Information card for entry 4071002

Preview

Coordinates	4071002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 F6 Ir N3 O2 P
Calculated formula	C21 H31 F6 Ir N3 O2 P
SMILES	[P](F)(F)(F)(F)(F)[F-].[Ir]1234([CH2]=[CH2]1)([CH2]=[CH2]2)[N]1[C@@H](C(C)C)COC=1c1[n]4c(C2=[N]3[C@@H](C(C)C)CO2)ccc1
Title of publication	Synthesis of Enantiopure Iridium(I) and Iridium(III) Pybox Complexes and Their Application in the Asymmetric Transfer Hydrogenation of Ketones†
Authors of publication	Paredes, Paloma; Díez, Josefina; Gamasa, M. Pilar
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	11
Pages of publication	2597
a	15.3775 ± 0.0007 Å
b	8.4994 ± 0.0003 Å
c	9.2423 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1207.96 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.305
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178599 (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 4/07/10.	4071002.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071002.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071002.cif
42974	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071002, 4071003, 4071004, 4071005 via cif-deposit CGI script.	4071002.cif