Crystallography Open Database

Information card for entry 7034324

Preview

Coordinates	7034324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H25 Ir N4 O9
Calculated formula	C19 H25 Ir N4 O3
SMILES	[Ir]123([n]4n(C(n5[n]1c(cc5C)C)C(=O)O2)c(C)cc4C)(CC(=C(C3)C)C)C#[O]
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	13.2553 ± 0.0005 Å
b	12.9876 ± 0.0007 Å
c	13.5364 ± 0.0006 Å
α	90°
β	106.435 ± 0.003°
γ	90°
Cell volume	2235.14 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180049 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/43.	7034324.cif
134974	2015-04-06	cif/ Updating files of 7034323, 7034324, 7034325, 7034326 Original log message: Adding full bibliography for 7034323--7034326.cif.	7034324.cif
133749	2015-03-10	cif/ Adding structures of 7034323, 7034324, 7034325, 7034326 via cif-deposit CGI script.	7034324.cif