Crystallography Open Database

Information card for entry 1518595

Preview

Coordinates	1518595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H46 Cl Ir P2
Calculated formula	C24 H46 Cl Ir P2
SMILES	[Ir]123([P](C[C@@H]4[C]51[C@@H](CCC4)C[P@@]2(C([CH]3=5)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Cl.[Ir]123([P](C[C@H]4[C]51[C@H](CCC4)C[P@]2(C([CH]3=5)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Cl
Title of publication	Formation of a C‒C double bond from two aliphatic carbons. Multiple C‒H activations in an iridium pincer complex
Authors of publication	Polukeev, Alexey V.; Marcos, Rocío; Ahlquist, Mårten S. G.; Wendt, Ola F.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	2060
a	11.4108 ± 0.001 Å
b	13.6574 ± 0.0012 Å
c	17.7933 ± 0.0015 Å
α	90°
β	104.097 ± 0.008°
γ	90°
Cell volume	2689.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0336
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.269
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518595.cif
133117	2015-03-06	cif/ Updating files of 1518593, 1518594, 1518595 Original log message: Adding full bibliography for 1518593--1518595.cif.	1518595.cif
130117	2015-01-27	cif/ Adding structures of 1518593, 1518594, 1518595 via cif-deposit CGI script.	1518595.cif