Crystallography Open Database

Information card for entry 4348743

Preview

Coordinates	4348743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H35 Cl Ir N3 O P2
Calculated formula	C44 H35 Cl Ir N3 O P2
SMILES	[IrH]1([P](c2ccccc2)(c2ccccc2C1=O)c1ccccc1)([P](c1ccccc1)(c1ccccc1C#N)c1ccccc1)(Cl)[NH]=Nc1ccccc1
Title of publication	Irida-β-ketoimines Derived from Hydrazines To Afford Metallapyrazoles or N-N Bond Cleavage: A Missing Metallacycle Disclosed by a Theoretical and Experimental Study.
Authors of publication	Zumeta, Itziar; Mendicute-Fierro, Claudio; Bustos, Itxaso; Huertos, Miguel A.; Rodríguez-Diéguez, Antonio; Seco, José M; San Sebastian, Eider; Garralda, María A
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	20
Pages of publication	10284 - 10293
a	21.5351 ± 0.0009 Å
b	10.0219 ± 0.0014 Å
c	19.4773 ± 0.0018 Å
α	90°
β	116.886 ± 0.005°
γ	90°
Cell volume	3749.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0547
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
233304 (current)	2019-11-23	cif/ Adding structures of 4348740, 4348741, 4348742, 4348743 via cif-deposit CGI script.	4348743.cif