Crystallography Open Database

Information card for entry 7029529

Preview

Coordinates	7029529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H46 Ir N P2
Calculated formula	C26 H46 Ir N P2
SMILES	C1=C[P](C(C)(C)C)(C(C)(C)C)[IrH]2(c3ccccc3)N1C=C[P]2(C(C)(C)C)C(C)(C)C
Title of publication	[IrCl{N(CHCHPtBu2)2}](-): a versatile source of the Ir(I)(PNP) pincer platform.
Authors of publication	Kinauer, Markus; Scheibel, Markus G.; Abbenseth, Josh; Heinemann, Frank W.; Stollberg, Peter; Würtele, Christian; Schneider, Sven
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	11
Pages of publication	4506 - 4513
a	8.896 ± 0.002 Å
b	29.428 ± 0.007 Å
c	10.601 ± 0.002 Å
α	90°
β	100.058 ± 0.005°
γ	90°
Cell volume	2732.6 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0615
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180001 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/95.	7029529.cif
108339	2014-03-30	cif/ Adding structures of 7029527, 7029528, 7029529, 7029530 via cif-deposit CGI script.	7029529.cif