Crystallography Open Database

Information card for entry 4076404

Preview

Coordinates	4076404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47.5 H25 B Cl F24 Ir N5 O2
Calculated formula	C47.25 H25 B Cl0.52 F24 Ir N5 O2
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	12.5688 ± 0.001 Å
b	13.8752 ± 0.0011 Å
c	15.9496 ± 0.0013 Å
α	92.637 ± 0.003°
β	108.229 ± 0.002°
γ	105.087 ± 0.003°
Cell volume	2526.1 ± 0.4 Å³
Cell temperature	155 ± 2 K
Ambient diffraction temperature	155 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4076404.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076404.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.	4076404.cif