Crystallography Open Database

Information card for entry 4510030

Preview

Coordinates	4510030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 B Cl F4 Ir N4
Calculated formula	C15 H21 B Cl F4 Ir N4
SMILES	Cl[Ir]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(=C1N(C)C=CN1C)=C1N(C)C=CN1C.[B](F)(F)(F)[F-]
Title of publication	Catalyst Activation by Loss of Cyclopentadienyl Ligands in Hydrogen Transfer Catalysis with Cp*IrIIIComplexes
Authors of publication	Campos, Jesús; Hintermair, Ulrich; Brewster, Timothy P.; Takase, Michael K.; Crabtree, Robert H.
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	3
Pages of publication	973
a	8.4218 ± 0.0004 Å
b	10.3619 ± 0.0004 Å
c	10.7421 ± 0.0008 Å
α	90°
β	102.256 ± 0.007°
γ	90°
Cell volume	916.05 ± 0.09 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510030.cif
106126	2014-03-15	cif/ Adding structures of 4510030 via cif-deposit CGI script.	4510030.cif