Crystallography Open Database

Information card for entry 4083265

Preview

Coordinates	4083265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H59 B Cl Ir N2
Calculated formula	C54 H59 B Cl Ir N2
SMILES	[Ir]12345(Cl)([N](c6c(cc(cc6C)C)C)=CC=[N]1c1c(cc(cc1C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	12.3601 ± 0.0002 Å
b	14.9918 ± 0.0002 Å
c	24.2825 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4499.55 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0399
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	4083265.cif
113689	2014-05-13	cif/ Adding structures of 4083265, 4083266, 4083267, 4083268, 4083269, 4083270, 4083271, 4083272 via cif-deposit CGI script.	4083265.cif