Crystallography Open Database

Information card for entry 7707364

Preview

Coordinates	7707364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 Cl F6 Ir N2 O2 P
Calculated formula	C22 H27 Cl F6 Ir N2 O2 P
SMILES	c1cc(CO)cc2c3cc(CO)cc[n]3[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Unexpected solution behaviour of ester-functionalized half-sandwich Ru(II) and Ir(III) complexes.
Authors of publication	Masaryk, Lukáš; Nemec, Ivan; Kašpárková, Jana; Brabec, Viktor; Štarha, Pavel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	23
Pages of publication	8017 - 8028
a	8.0751 ± 0.0002 Å
b	11.6201 ± 0.0002 Å
c	14.454 ± 0.0002 Å
α	103.8 ± 0.002°
β	92.704 ± 0.002°
γ	107.122 ± 0.002°
Cell volume	1248.63 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
267197 (current)	2021-07-05	cif/ Updating files of 7707364, 7707365, 7707366, 7707367 Original log message: Adding full bibliography for 7707364--7707367.cif.	7707364.cif
265060	2021-05-09	cif/ Adding structures of 7707364, 7707365, 7707366, 7707367 via cif-deposit CGI script.	7707364.cif