Crystallography Open Database

Information card for entry 4083326

Preview

Coordinates	4083326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H105 I Ir N O2 P2
Calculated formula	C83 H105 I Ir N O2 P2
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	14.425 ± 0.0005 Å
b	19.418 ± 0.0006 Å
c	26.3735 ± 0.0009 Å
α	90°
β	99.362 ± 0.002°
γ	90°
Cell volume	7288.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0647
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	2.742
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4083326.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.	4083326.cif
114275	2014-05-23	cif/ Adding structures of 4083326 via cif-deposit CGI script.	4083326.cif