Crystallography Open Database

Information card for entry 7033367

Preview

Coordinates	7033367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H43 B F4 Ir N O P2
Calculated formula	C24 H43 B F4 Ir N O P2
SMILES	[Ir]12([P](Cc3[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)C#[O].[B](F)(F)(F)[F-]
Title of publication	Iridium(I) PNP complexes in the sp³ C-H bond activation of methyl propanoate and related esters.
Authors of publication	Coetzee, Jacorien; Eastham, Graham R.; Slawin, Alexandra M. Z.; Cole-Hamilton, David J
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	4
Pages of publication	1585 - 1591
a	12.306 ± 0.002 Å
b	8.3002 ± 0.0015 Å
c	28.365 ± 0.005 Å
α	90°
β	92.01 ± 0.005°
γ	90°
Cell volume	2895.5 ± 0.9 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180039 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/33.	7033367.cif
133253	2015-03-06	cif/ Updating files of 7033366, 7033367 Original log message: Adding full bibliography for 7033366--7033367.cif.	7033367.cif
128487	2014-12-09	cif/ Adding structures of 7033366, 7033367 via cif-deposit CGI script.	7033367.cif