Crystallography Open Database

Information card for entry 4084857

Preview

Coordinates	4084857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H47 F6 Ir N3 P
Calculated formula	C33 H47 F6 Ir N3 P
SMILES	[Ir]12345([c]6([c]3([c]2(C)[c]4([c]16C)C)C)C)(=C1N(CCCC)C=CN1CCCC)[NH2][C@H](c1c2ccccc2ccc51)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Highly Active Cp*Ir Catalyst at Low Temperatures Bearing an N-Heterocyclic Carbene Ligand and a Chelated Primary Benzylamine in Transfer Hydrogenation
Authors of publication	Sabater, Sara; Baya, Miguel; Mata, Jose A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	23
Pages of publication	6830
a	11.2778 ± 0.0002 Å
b	9.17011 ± 0.00016 Å
c	16.388 ± 0.0003 Å
α	90°
β	91.3639 ± 0.0016°
γ	90°
Cell volume	1694.34 ± 0.05 Å³
Cell temperature	200 ± 0.14 K
Ambient diffraction temperature	200 ± 0.14 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0246
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0354
Weighted residual factors for all reflections included in the refinement	0.0376
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178737 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/48.	4084857.cif
131478	2015-02-08	cif/ Updating files of 4084855, 4084856, 4084857 Original log message: Adding full bibliography for 4084855--4084857.cif.	4084857.cif
127847	2014-11-22	cif/ Adding structures of 4084855, 4084856, 4084857 via cif-deposit CGI script.	4084857.cif