Crystallography Open Database

Information card for entry 4109416

Preview

Coordinates	4109416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 B Ir N6 O2
Calculated formula	C20 H26 B Ir N6 O2
SMILES	[Ir]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C#[O])C(C(=O)C3)=C
Title of publication	Transition Metal Migration upon Attempting the Wolff Rearrangement of an Ir(III) Five-Membered Metallacycle
Authors of publication	Margarita Gómez; Margarita Paneque; Manuel L. Poveda; Eleuterio Alvarez
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6092 - 6093
a	8.0966 ± 0.0006 Å
b	19.5568 ± 0.0013 Å
c	14.0294 ± 0.001 Å
α	90°
β	94.738 ± 0.002°
γ	90°
Cell volume	2213.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0741
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109416.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109416.cif
58190	2012-05-25	cif/ Adding structures of 4109416 via cif-deposit CGI script.	4109416.cif