Crystallography Open Database

Information card for entry 4072713

Preview

Coordinates	4072713.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 5
Formula	C35 H42 B Ir N6
Calculated formula	C35 H42 B Ir N6
SMILES	[IrH]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)=C1[C@H](C(C)(C)C(=C1c1c3cccc1)c1ccccc1)C
Title of publication	Oxidative Coupling in the Reaction of TpMe2Ir(2,3-dimethylbutadiene) with Diphenylacetylene
Authors of publication	Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Mereiter, Kurt
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	8
Pages of publication	1900
a	10.9918 ± 0.0005 Å
b	16.7632 ± 0.0007 Å
c	17.5907 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3241.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
178616 (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 4/07/27.	4072713.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072713.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072713.cif
45965	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072710, 4072711, 4072712, 4072713 via cif-deposit CGI script.	4072713.cif