Crystallography Open Database

Information card for entry 7029528

Preview

Coordinates	7029528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H40 Ir N O P2
Calculated formula	C21 H40 Ir N O P2
SMILES	[Ir]12([P](C=CN2C=C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C#[O]
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	7.901 ± 0.0003 Å
b	26.861 ± 0.0012 Å
c	11.814 ± 0.001 Å
α	90°
β	106.864 ± 0.005°
γ	90°
Cell volume	2399.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0248
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.0413
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7029528.cif
108339	2014-03-30	cif/ Adding structures of 7029527, 7029528, 7029529, 7029530 via cif-deposit CGI script.	7029528.cif