Crystallography Open Database

Information card for entry 4083323

Preview

Coordinates	4083323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H94 Ir N O2 P2
Calculated formula	C78 H94 Ir N O2 P2
SMILES	[IrH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)Oc3c(cc(cc3c3[n]2c(cc(c3)C(C)(C)C)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.CCCCC
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	16.8289 ± 0.0008 Å
b	23.8694 ± 0.001 Å
c	17.4749 ± 0.0008 Å
α	90°
β	102.373 ± 0.002°
γ	90°
Cell volume	6856.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.048
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0519
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	2.14
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.	4083323.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.	4083323.cif
114272	2014-05-23	cif/ Adding structures of 4083323 via cif-deposit CGI script.	4083323.cif