Crystallography Open Database

Information card for entry 7707518

Preview

Coordinates	7707518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H43 Cl Ir N O
Calculated formula	C34 H43 Cl Ir N O
SMILES	[Ir]12345(Cl)([n]6c(cccc6c6c4cc(cc6)C(C)(C)C)c4c5cc(cc4)C(C)(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.OC
Title of publication	Synthesis, structure and reactivity of iridium complexes containing a bis-cyclometalated tridentate C^N^C ligand.
Authors of publication	Cheung, Wai-Man; Chong, Man-Chun; Sung, Herman H.-Y.; Cheng, Shun-Cheung; Williams, Ian D.; Ko, Chi-Chiu; Leung, Wa-Hung
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	24
Pages of publication	8512 - 8523
a	12.0649 ± 0.0004 Å
b	12.2041 ± 0.0005 Å
c	12.5489 ± 0.0006 Å
α	118.782 ± 0.005°
β	105.993 ± 0.004°
γ	100.339 ± 0.003°
Cell volume	1446 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0526
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
267145 (current)	2021-07-05	cif/ Updating files of 7707513, 7707514, 7707515, 7707516, 7707517, 7707518, 7707519, 7707520 Original log message: Adding full bibliography for 7707513--7707520.cif.	7707518.cif
265570	2021-05-28	cif/ Adding structures of 7707513, 7707514, 7707515, 7707516, 7707517, 7707518, 7707519, 7707520 via cif-deposit CGI script.	7707518.cif