Crystallography Open Database

Information card for entry 7016581

Preview

Coordinates	7016581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 Ir N O6
Calculated formula	C17 H24 Ir N O6
SMILES	[Ir]1234(OC(=O)c5[n]2c(ccc5)C(=O)O1)(C1CC[CH]3=[CH]4CCC1)[OH]C.CO
Title of publication	Unsaturated iridium pyridinedicarboxylate pincer complexes with catalytic activity in borylation of arenes.
Authors of publication	Hanh Nguyen, Duc; Pérez-Torrente, Jesús J; Lomba, Laura; Victoria Jiménez, M; Lahoz, Fernando J.; Oro, Luis A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	33
Pages of publication	8429 - 8435
a	12.5949 ± 0.0007 Å
b	13.7791 ± 0.0008 Å
c	11.4521 ± 0.0007 Å
α	90°
β	116.418 ± 0.001°
γ	90°
Cell volume	1779.92 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0321
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179869 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/65.	7016581.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016581.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016581.cif
27466	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7016581 via cif-deposit CGI script.	7016581.cif