Crystallography Open Database

Information card for entry 4030624

Preview

Coordinates	4030624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H72 Cl4 Ir2 O2 P2
Calculated formula	C50 H72 Cl4 Ir2 O2 P2
SMILES	[Ir]12(Cl)([Cl][Ir]3(Cl)([Cl]1)(C#[O])c1ccccc1c1ccccc31)(C#[O])c1ccccc1c1ccccc21.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Correction to iridium-catalyzed annulative coupling of 2-arylbenzoyl chlorides with alkynes: selective formation of phenanthrene derivatives.
Authors of publication	Nagata, Tomoya; Hirano, Koji; Satoh, Tetsuya; Miura, Masahiro
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	24
Pages of publication	12205
a	40.0502 ± 0.001 Å
b	23.755 ± 0.0005 Å
c	28.4445 ± 0.0006 Å
α	90°
β	129.97 ± 0.0007°
γ	90°
Cell volume	20739.6 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178485 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06.	4030624.cif
131245	2015-02-06	cif/ Adding structures of 4030624 via cif-deposit CGI script.	4030624.cif