Crystallography Open Database

Information card for entry 4082269

Preview

Coordinates	4082269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 Cl Ir N2 O
Calculated formula	C33 H42 Cl Ir N2 O
SMILES	[Ir]12345(Cl)(=C6N(C=CN6[C@@H](C)c6ccccc6)[C@@H](C)c6c1cccc6)[c]1([c]2(C)[c]3([c]4(C)[c]51C)C)C.O1CCCC1
Title of publication	Enantioselective Preparation of a Chiral-at-Metal Cp*Ir(NHC) Complex and Its Application in the Catalytic Diboration of Olefins
Authors of publication	Corberán, Rosa; Lillo, Vanessa; Mata, José A.; Fernandez, Elena; Peris, Eduardo
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	17
Pages of publication	4350
a	8.5458 ± 0.0006 Å
b	15.2243 ± 0.001 Å
c	23.9895 ± 0.0015 Å
α	90°
β	90.042 ± 0.002°
γ	90°
Cell volume	3121.1 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0863
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
178711 (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 4/08/22.	4082269.cif
99267	2014-01-30	cif/ Adding structures of 4082269 via cif-deposit CGI script.	4082269.cif