Crystallography Open Database

Information card for entry 4085089

Preview

Coordinates	4085089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 Ir N2 O2 P2
Calculated formula	C45 H39 Ir N2 O2 P2
SMILES	[IrH]123([P](c4c(C1(N(c1cccc[n]31)C)OC)cccc4)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1C2=O
Title of publication	On the Reactivity of Dihydridoirida-β-diketones with 2-Aminopyridines. Formation of Acylhydrido Complexes with New PCN Terdentate Ligands
Authors of publication	Zumeta, Itziar; Mendicute-Fierro, Claudio; Rodríguez-Diéguez, Antonio; Seco, José M.; Garralda, María A.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	348
a	21.727 ± 0.003 Å
b	19.996 ± 0.003 Å
c	18.059 ± 0.002 Å
α	90°
β	109.623 ± 0.001°
γ	90°
Cell volume	7390.1 ± 1.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
178739 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50.	4085089.cif
130796	2015-02-04	cif/ Updating files of 4085087, 4085088, 4085089, 4085090 Original log message: Adding full bibliography for 4085087--4085090.cif.	4085089.cif
129242	2014-12-30	cif/ Adding structures of 4085087, 4085088, 4085089, 4085090 via cif-deposit CGI script.	4085089.cif