Crystallography Open Database

Information card for entry 4088273

Preview

Coordinates	4088273.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 6
Formula	C44 H36 Cl2 Ir N O4 P2
Calculated formula	C44 H36 Cl2 Ir N O4 P2
SMILES	[Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)C(=C(C(=[O]1)OC)Cl)C=CC(=C2)N(=O)=O
Title of publication	Regioselective Nitration and/or Halogenation of Iridabenzofurans through Electrophilic Substitution
Authors of publication	Frogley, Benjamin J.; Dalebrook, Andrew F.; Wright, L. James
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	3
Pages of publication	400
a	14.748 ± 0.005 Å
b	18.571 ± 0.005 Å
c	14.814 ± 0.005 Å
α	90 ± 0.005°
β	108.57 ± 0.005°
γ	90 ± 0.005°
Cell volume	3846 ± 2 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 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	0.0306
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
237431 (current)	2019-11-24	cif/ Adding structures of 4088270, 4088271, 4088272, 4088273, 4088274, 4088275 via cif-deposit CGI script.	4088273.cif