Crystallography Open Database

Information card for entry 1571387

Preview

Coordinates	1571387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 Cl4 Ir N4 O3
Calculated formula	C30 H25 Cl4 Ir N4 O3
SMILES	[Ir]123(OC(=O)c4[n]1cc(n(=O)c4)C)([n]1c(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.ClCCl.ClCCl
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	9.3656 ± 0.0005 Å
b	16.9853 ± 0.0008 Å
c	9.5139 ± 0.0005 Å
α	90°
β	91.2046 ± 0.0018°
γ	90°
Cell volume	1513.11 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.0463
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1571387.cif