Crystallography Open Database

Information card for entry 4083331

Preview

Coordinates	4083331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H72 F3 Ir N O5 S
Calculated formula	C55 H72 F3 Ir N O5 S
Title of publication	Intra- and Intermolecular C‒H Activation by Bis(phenolate)pyridineiridium(III) Complexes
Authors of publication	Fu, Ross; Bercaw, John E.; Labinger, Jay A.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	24
Pages of publication	6751
a	11.7099 ± 0.0004 Å
b	13.188 ± 0.0005 Å
c	17.2153 ± 0.0006 Å
α	86.059 ± 0.002°
β	72.263 ± 0.002°
γ	87.034 ± 0.002°
Cell volume	2524.87 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0381
Weighted residual factors for all reflections included in the refinement	0.0385
Goodness-of-fit parameter for all reflections included in the refinement	1.536
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4083331.cif
178722	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/33.	4083331.cif
114280	2014-05-23	cif/ Adding structures of 4083331 via cif-deposit CGI script.	4083331.cif