Crystallography Open Database

Information card for entry 4510034

Preview

Coordinates	4510034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H45 B2 F8 Ir N4 P4
Calculated formula	C20 H45 B2 F8 Ir N4 P4
SMILES	[IrH]1([P](C)(C)C[P]1(C)C)([P](C)(C)CP(C)C)(=C1N(C)C=CN1C)=C1N(C)C=CN1C.[B](F)(F)(F)[F-].[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	15.4119 ± 0.0003 Å
b	10.641 ± 0.0002 Å
c	20.2231 ± 0.0014 Å
α	90°
β	102.973 ± 0.007°
γ	90°
Cell volume	3231.9 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1051
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.2487
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4510034.cif
106130	2014-03-15	cif/ Adding structures of 4510034 via cif-deposit CGI script.	4510034.cif