Crystallography Open Database

Information card for entry 4121675

Preview

Coordinates	4121675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H36 F9 Ir N3 O6 S2
Calculated formula	C31 H36 F9 Ir N3 O6 S2
SMILES	[Ir]12345(OC(=N\C(C)(C)C)/c6c1cc(OC)cc6)([NH2]c1ccc(C(F)(F)F)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
Title of publication	Iridium-catalyzed C-h amination with anilines at room temperature: compatibility of iridacycles with external oxidants.
Authors of publication	Kim, Hyunwoo; Shin, Kwangmin; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	16
Pages of publication	5904 - 5907
a	24.2555 ± 0.0018 Å
b	12.5562 ± 0.0009 Å
c	24.1978 ± 0.0018 Å
α	90°
β	95.026 ± 0.002°
γ	90°
Cell volume	7341.3 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121675.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4121675.cif
112732	2014-05-04	cif/ Updating files of 4121675 Original log message: Adding full bibliography for 4121675.cif.	4121675.cif
109421	2014-04-12	cif/ Adding structures of 4121675 via cif-deposit CGI script.	4121675.cif