Crystallography Open Database

Information card for entry 7053556

Preview

Coordinates	7053556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H66 Ir2 N10
Calculated formula	C52 H66 Ir2 N10
SMILES	[Ir]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)N([C@H](c1cccc[n]41)[C@@H]1N([Ir]234([n]5c1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1)c1nc(c2n1nc(cc2C)C)C(C)(C)C)c1nc(c2n1nc(cc2C)C)C(C)(C)C.[Ir]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)N([C@@H](c1cccc[n]41)[C@H]1N([Ir]234([n]5c1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1)c1nc(c2n1nc(cc2C)C)C(C)(C)C)c1nc(c2n1nc(cc2C)C)C(C)(C)C
Title of publication	An intermolecular C‒C coupling reaction of iridium complexes
Authors of publication	Kutlescha, Kathrin; Irrgang, Torsten; Kempe, Rhett
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	9
Pages of publication	1954
a	14.211 ± 0.0006 Å
b	23.572 ± 0.001 Å
c	14.606 ± 0.0006 Å
α	90°
β	103.436 ± 0.003°
γ	90°
Cell volume	4758.8 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
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	0.0562
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	0.808
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180089 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35.	7053556.cif
93717	2014-01-13	cif/ Adding structures of 7053553, 7053554, 7053555, 7053556 via cif-deposit CGI script.	7053556.cif