Crystallography Open Database

Information card for entry 4079820

Preview

Coordinates	4079820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H35 B Cl2 Ir N7 O
Calculated formula	C29 H35 B Cl2 Ir N7 O
SMILES	[Ir]1234([n]5n(c(cc5C)C)[BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)=C1N(C=CC=C1)C(Oc1c3cccc1)C4.ClCCl
Title of publication	Facile Oxygen Atom Insertion into Unactivated C(sp3)‒C(sp2) Single Bonds in Reactions of Iridium(III) Complexes with O2
Authors of publication	Cristóbal, Crispín; Álvarez, Eleuterio; Paneque, Margarita; Poveda, Manuel L.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	2
Pages of publication	714
a	8.3143 ± 0.0003 Å
b	11.8895 ± 0.0004 Å
c	16.8125 ± 0.0006 Å
α	96.725 ± 0.001°
β	98.574 ± 0.001°
γ	107.545 ± 0.002°
Cell volume	1543.62 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.223
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
178687 (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 4/07/98.	4079820.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079820.cif
74074	2013-02-21	cif/ Adding structures of 4079820 via cif-deposit CGI script.	4079820.cif