Crystallography Open Database

Information card for entry 4070857

Preview

Coordinates	4070857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F4 Ir N O3
Calculated formula	C20 H18 F4 Ir N O3
SMILES	[Ir]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C#[O])(c1c(F)c(F)c(c(F)c1F)C#N)C(=O)OC
Title of publication	Reaction of Cp*Ir(CO)2with Activated Perfluoroaromatic Compounds: Formation of Metallocarboxylic Acids via Aromatic Nucleophilic Substitution
Authors of publication	Ke Chan, Pek; Kee Leong, Weng
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	6
Pages of publication	1247
a	8.2139 ± 0.0005 Å
b	9.175 ± 0.0006 Å
c	14.0581 ± 0.0009 Å
α	73.448 ± 0.001°
β	84.546 ± 0.001°
γ	75.868 ± 0.001°
Cell volume	984.45 ± 0.11 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0177
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0422
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178597 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08.	4070857.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070857.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070857.cif
42778	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070856, 4070857 via cif-deposit CGI script.	4070857.cif