Crystallography Open Database

Information card for entry 7034323

Preview

Coordinates	7034323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 Cl2 Ir N6 O
Calculated formula	C22 H27 Cl2 Ir N6 O
SMILES	[Ir]12([n]3n(C(n4[n]1c(cc4C)C)C(=O)N2[C@H](c1ccccc1)C)c(C)cc3C)([N]#CC)(Cl)Cl
Title of publication	Synthesis of new heteroscorpionate iridium(i) and iridium(iii) complexes.
Authors of publication	Roa, A. E.; Campos, J.; Paneque, M.; Salazar, V.; Otero, A.; Lara-Sánchez, A; Rodríguez, A M; López-Solera, I; Gómez, M V
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	15
Pages of publication	6987 - 6998
a	10.4264 ± 0.0005 Å
b	17.409 ± 0.0008 Å
c	27.1794 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4933.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0382
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7034323.cif
134974	2015-04-06	cif/ Updating files of 7034323, 7034324, 7034325, 7034326 Original log message: Adding full bibliography for 7034323--7034326.cif.	7034323.cif
133749	2015-03-10	cif/ Adding structures of 7034323, 7034324, 7034325, 7034326 via cif-deposit CGI script.	7034323.cif