Crystallography Open Database

Information card for entry 7019622

7019621 << 7019622 >> 7019623

Preview

Coordinates	7019622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H41 Cl6 Ir N3 O4
Calculated formula	C26 H41 Cl6 Ir N3 O4
SMILES	[Ir]1234(Cl)(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=C1N(C)C(=CN1C)CC(C(=O)OC)NC(=O)OC(C)(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Stereospecific synthesis and catalytic activity of l-histidylidene metal complexes.
Authors of publication	Monney, Angèle; Alberico, Elisabetta; Ortin, Yannick; Müller-Bunz, Helge; Gladiali, Serafino; Albrecht, Martin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	29
Pages of publication	8813 - 8821
a	8.464 ± 0.0002 Å
b	12.6916 ± 0.0004 Å
c	17.2532 ± 0.0005 Å
α	74.079 ± 0.003°
β	85.089 ± 0.002°
γ	70.787 ± 0.003°
Cell volume	1682.98 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.036
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0493
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179900 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/96.	7019622.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019622.cif
62924	2012-07-09	cif/ Adding structures of 7019622 via cif-deposit CGI script.	7019622.cif