Crystallography Open Database

Information card for entry 7703478

Preview

Coordinates	7703478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Cl F Ir N
Calculated formula	C21 H22 Cl F Ir N
Title of publication	Steric and electronic effects on acetate-assisted cyclometallation of 2-phenylpyridines at [MCl<sub>2</sub>Cp*]<sub>2</sub> (M = Ir, Rh).
Authors of publication	Davies, David L.; Singh, Kuldip; Tamosiunaite, Neringa
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	8
Pages of publication	2680 - 2686
a	7.477 ± 0.003 Å
b	14.699 ± 0.005 Å
c	17.404 ± 0.006 Å
α	90°
β	101.337 ± 0.006°
γ	90°
Cell volume	1875.5 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
248928 (current)	2020-03-05	cif/ Updating files of 7703476, 7703477, 7703478 Original log message: Adding full bibliography for 7703476--7703478.cif.	7703478.cif
247939	2020-02-07	cif/ Adding structures of 7703476, 7703477, 7703478 via cif-deposit CGI script.	7703478.cif