Crystallography Open Database

Information card for entry 7032946

Preview

Coordinates	7032946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H27 Cl F6 Ir N4 P
Calculated formula	C20 H27 Cl F6 Ir N4 P
Title of publication	Catalytic oxygenation of sp3 "C-H" bonds with Ir(III) complexes of chelating triazoles and mesoionic carbenes.
Authors of publication	Hohloch, Stephan; Kaiser, Selina; Duecker, Fenja Leena; Bolje, Aljoša; Maity, Ramananda; Košmrlj, Janez; Sarkar, Biprajit
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	2
Pages of publication	686 - 693
a	9.121 ± 0.005 Å
b	28.247 ± 0.005 Å
c	9.246 ± 0.005 Å
α	90°
β	93.306 ± 0.005°
γ	90°
Cell volume	2378.2 ± 1.9 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	7
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	0.0605
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180035 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/29.	7032946.cif
131015	2015-02-04	cif/ Updating files of 7032946, 7032947, 7032948 Original log message: Adding full bibliography for 7032946--7032948.cif.	7032946.cif
126074	2014-10-31	cif/ Adding structures of 7032946, 7032947, 7032948 via cif-deposit CGI script.	7032946.cif