Crystallography Open Database

Information card for entry 7051606

Preview

Coordinates	7051606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H51 B Cl7 F4 Ir N2
Calculated formula	C36 H51 B Cl7 F4 Ir N2
SMILES	[Ir]12345(Cl)([NH]([C@H]6[C@H]([NH]1[C@H](c1ccccc1)C)C[C@H]([C@@H](C6)C)C)[C@H](c1ccccc1)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Iridium complexes of chiral diamines containing carbon and nitrogen stereocentres: synthesis, structure and evaluation as transfer hydrogenation catalysts
Authors of publication	Fuentes, José A.; France, Marcia B.; Slawin, Alexandra M. Z.; Clarke, Matthew L.
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	3
Pages of publication	466
a	13.5451 ± 0.0007 Å
b	17.3548 ± 0.001 Å
c	18.4163 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4329.2 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
180070 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/16.	7051606.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051606.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051606.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7051606.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051606.cif