Crystallography Open Database

Information card for entry 1556591

Preview

Coordinates	1556591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H84 Cl2 F18 Ir2 K N6 O2 P3
Calculated formula	C54 H80 Cl2 F18 Ir2 K N6 O2 P3
SMILES	C12NC(C(C)(C)C)=CN1Cc1cccc[n]1[Ir]1345=2([c]2([c]1([c]3(C)[c]5([c]42C)C)C)C)Cl.[F]1[K]2345([F][P]1(F)(F)([F]2)F)([F][P]([F]3)(F)(F)(F)F)([F][P](F)([F]4)(F)([F]5)F)[O]1CCCC1.C[c]12[c]3([c]4(C)[c]5([c]1(C)[Ir]12345(=C2NC(=CN2Cc2[n]1cccc2)C(C)(C)C)Cl)C)C.C1CCCO1
Title of publication	Cationic Protic Imidazolylidene NHC Complexes of CpIrCl+ and CpRhCl+ with a Pyridyl Tether Formed at Ambient Temperature
Authors of publication	Grotjahn, D.B.; Martin, J.K.; Tom, T.N.; Rheingold, A.L.
Journal of publication	Inorganics
Year of publication	2018
Journal volume	6
Pages of publication	27
a	22.6979 ± 0.0012 Å
b	20.6402 ± 0.001 Å
c	28.5118 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	13357.5 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245211 (current)	2019-12-16	cif/ Adding structures of 1556591 via cif-deposit CGI script.	1556591.cif