Crystallography Open Database

Information card for entry 1571390

Preview

Coordinates	1571390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 Cl2 F10 Ir N6 P
Calculated formula	C31 H20 Cl2 F10 Ir N6 P
SMILES	[Ir]123([n]4ccncc4c4[n]1ccnc4)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
Title of publication	Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Authors of publication	Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Journal of publication	Crystals
Year of publication	2024
Journal volume	14
Journal issue	3
Pages of publication	281
a	9.6985 ± 0.0008 Å
b	24.7164 ± 0.0018 Å
c	13.7261 ± 0.0009 Å
α	90°
β	93.775 ± 0.003°
γ	90°
Cell volume	3283.2 ± 0.4 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	0.0498
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
291084 (current)	2024-04-05	cif/ Adding structures of 1571385, 1571386, 1571387, 1571388, 1571389, 1571390, 1571391, 1571392, 1571393 via cif-deposit CGI script.	1571390.cif