Crystallography Open Database

Information card for entry 4076403

Preview

Coordinates	4076403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H35 B Cl2 Ir N5 O2
Calculated formula	C40 H35 B Cl2 Ir N5 O2
SMILES	[Ir]1([n]2nn(cc2Cn2[n]1ccc2)Cc1ccccc1)(C#[O])C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	New Rhodium(I) and Iridium(I) Complexes Containing Mixed Pyrazolyl‒1,2,3-Triazolyl Ligands As Catalysts for Hydroamination
Authors of publication	Hua, Carol; Vuong, Khuong Q.; Bhadbhade, Mohan; Messerle, Barbara A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1790
a	14.0962 ± 0.0006 Å
b	12.5037 ± 0.0005 Å
c	21.2816 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3751 ± 0.3 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 2 K
Number of distinct elements	7
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	0.0534
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0468
Goodness-of-fit parameter for all reflections included in the refinement	0.642
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
178653 (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 4/07/64.	4076403.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076403.cif
51946	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076399, 4076400, 4076401, 4076402, 4076403, 4076404, 4076405, 4076406 via cif-deposit CGI script.	4076403.cif