Crystallography Open Database

Information card for entry 4510031

Preview

Coordinates	4510031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H63 B Cl F4 Ir N4 O
Calculated formula	C36 H63 B Cl F4 Ir N4 O
SMILES	[Ir]1234(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(=C1N(C=CN1CCCC)CCCC)=C1N(C=CN1CCCC)CCCC.[B](F)(F)(F)[F-].O1CCCC1
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	13.9451 ± 0.001 Å
b	22.7483 ± 0.0004 Å
c	13.5566 ± 0.0003 Å
α	90°
β	112.44 ± 0.008°
γ	90°
Cell volume	3974.9 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	8
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	0.0471
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
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.	4510031.cif
106127	2014-03-15	cif/ Adding structures of 4510031 via cif-deposit CGI script.	4510031.cif