Crystallography Open Database

Information card for entry 7242417

Preview

Coordinates	7242417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H36 Ir N4 O4
Calculated formula	C53 H36 Ir N4 O4
SMILES	[Ir]123(OC(=CC(=[O]1)C(CC)CC)C(CC)CC)([n]1c(c4c2ccc2c4oc4nc(ccc24)C)cccc1)[n]1c(c2c3ccc3c4c(oc23)nc(cc4)C)cccc1.OCCOCC
Title of publication	Synthesis, characterization, and photoelectric properties of iridium(iii) complexes containing an N hetero-dibenzofuran C^N ligand
Authors of publication	Ma, Zequn; Jing, Chaojun; Hang, Deyu; Fan, Hongtao; Duan, Lumeng; Fang, Shuqing; Yan, Li
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	18
Pages of publication	11004 - 11010
a	18.6837 ± 0.0005 Å
b	14.4095 ± 0.0004 Å
c	18.9429 ± 0.0005 Å
α	90°
β	112.067 ± 0.003°
γ	90°
Cell volume	4726.3 ± 0.2 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263109 (current)	2021-03-18	cif/ Adding structures of 7242417 via cif-deposit CGI script.	7242417.cif