Crystallography Open Database

Information card for entry 4088271

Preview

Coordinates	4088271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 Cl3 Ir N O4 P2
Calculated formula	C45 H39 Cl3 Ir N O4 P2
SMILES	C1=C(C=CC2=CC(=[O][Ir]12([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl)OC)N(=O)=O.C(Cl)Cl
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	18.2683 ± 0.0009 Å
b	9.345 ± 0.0005 Å
c	25.3659 ± 0.0011 Å
α	90°
β	109.515 ± 0.001°
γ	90°
Cell volume	4081.6 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4088271.cif