Crystallography Open Database

Information card for entry 4060581

Preview

Coordinates	4060581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 B Cl3 Ir N7 O
Calculated formula	C33 H38 B Cl3 Ir N7 O
SMILES	[BH]12[n]3c(cc(C)[n]3[Ir]34(c5c(C(C(C(C)=[N]3c3ccc(cc3)Cl)=C)O4)cccc5)([n]3c(cc(C)[n]13)C)[n]1c(cc(C)[n]21)C)C.ClCCl
Title of publication	Synthesis of η^4^:π^2^-Exocyclic-Diene Iridium(I) Complexes Derived from 1,3-Oxazolidin-2-ones and Their Transformation into Iridium(III) Derivatives by Reaction with a Phosphine and with Aldehydes
Authors of publication	Salazar, Verónica; Suárez-Castillo, Oscar R.; Padilla, Rosa; Macías Pulido, Juan Carlos; Méndez-Rojas, Miguel Ángel; Tamariz, Joaquín; Benavides, Adriana
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	1
Pages of publication	172 - 176
a	11.3259 ± 0.0012 Å
b	21.219 ± 0.002 Å
c	15.0905 ± 0.0016 Å
α	90°
β	100.147 ± 0.002°
γ	90°
Cell volume	3569.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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