Crystallography Open Database

Information card for entry 4078899

Preview

Coordinates	4078899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H30 B Cl2 F4 Ir N6 O
Calculated formula	C44 H30 B Cl2 F4 Ir N6 O
SMILES	[Ir]12([n]3cccc4c3nc(c3ccccc3)cc4)([n]3c4ncccc4ccc3c3c1cccc3)([n]1c3ncccc3ccc1c1c2cccc1)C#[O].[B](F)(F)(F)[F-].ClCCl
Title of publication	Carbon Monoxide Induced Double Cyclometalation at the Iridium Center
Authors of publication	Rahaman, S. M. Wahidur; Dinda, Shrabani; Ghatak, Tapas; Bera, Jitendra K.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	15
Pages of publication	5533
a	13.0649 ± 0.0008 Å
b	13.8904 ± 0.0008 Å
c	24.7436 ± 0.0015 Å
α	90°
β	102.165 ± 0.001°
γ	90°
Cell volume	4389.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0669
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178677 (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 4/07/88.	4078899.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078899.cif
66434	2012-09-09	cif/ Adding structures of 4078897, 4078898, 4078899 via cif-deposit CGI script.	4078899.cif