Crystallography Open Database

Information card for entry 4510032

Preview

Coordinates	4510032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H53 B2 F8 Ir N4 O3 P2
Calculated formula	C27 H53 B2 F8 Ir N4 O3 P2
SMILES	[Ir]1234([P](C)(C)CP(=O)(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(=C1N(C)C=CN1C)=C1N(C)C=CN1C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC.OC
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	10.2065 ± 0.0005 Å
b	11.645 ± 0.0005 Å
c	30.295 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3600.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4510032.cif
106128	2014-03-15	cif/ Adding structures of 4510032 via cif-deposit CGI script.	4510032.cif