Crystallography Open Database

Information card for entry 4083269

Preview

Coordinates	4083269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H51 B Cl5 Ir N2
Calculated formula	C59 H51 B Cl5 Ir N2
SMILES	[Ir]12345([N](=C6C(=[N]1c1ccc(Cl)cc1)c1cccc7cccc6c17)c1ccc(Cl)cc1)(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	Iridium(III) Cp* Complexes for the Efficient Hydroamination of Internal Alkynes
Authors of publication	Gray, Katherine; Page, Michael J.; Wagler, Jörg; Messerle, Barbara A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	17
Pages of publication	6270
a	11.469 ± 0.0002 Å
b	13.459 ± 0.0001 Å
c	16.6804 ± 0.0002 Å
α	93.841 ± 0.001°
β	105.473 ± 0.001°
γ	96.914 ± 0.001°
Cell volume	2450.19 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4083269.cif
113689	2014-05-13	cif/ Adding structures of 4083265, 4083266, 4083267, 4083268, 4083269, 4083270, 4083271, 4083272 via cif-deposit CGI script.	4083269.cif