Crystallography Open Database

Information card for entry 4065374

Preview

Coordinates	4065374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H43 F6 Ir N5 P
Calculated formula	C22 H43 F6 Ir N5 P
SMILES	[IrH]1([NH3])(=C2N(C=CN2C(C)(C)C)C(C1)(C)C)=C1N(C=CN1C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Highly Active Iridium(III)‒NHC System for the Catalytic B‒N Bond Activation and Subsequent Solvolysis of Ammonia‒Borane
Authors of publication	Fortman, George C.; Slawin, Alexandra M. Z.; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	20
Pages of publication	5487
a	24.477 ± 0.004 Å
b	10.024 ± 0.002 Å
c	22.326 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5477.9 ± 1.9 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
178546 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/53.	4065374.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4065374.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4065374.cif
33265	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4065374 via cif-deposit CGI script.	4065374.cif