Crystallography Open Database

Information card for entry 1565156

Preview

Coordinates	1565156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H47 Ir N2 P S
Calculated formula	C43 H47 Ir N2 P S
SMILES	[Ir]12345([S]=C(c6n1c(C)c(c6C)CC)Nc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3(C)[c]4([c]51C)C)C)C
Title of publication	Pyrrole thioamide complexes of organo-rhodium(III), -iridium(III) and -ruthenium(II)
Authors of publication	Tang, Haiming; Saunders, Graham C.; Raymond, Onyekachi; Ma, Xiaochuan; Henderson, William
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	506
Pages of publication	119545
a	9.41539 ± 0.00011 Å
b	21.3926 ± 0.0002 Å
c	18.2604 ± 0.0002 Å
α	90°
β	101.762 ± 0.0012°
γ	90°
Cell volume	3600.77 ± 0.07 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 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	0.0338
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.0222
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270559 (current)	2021-11-10	cif/ Adding structures of 1565156 via cif-deposit CGI script.	1565156.cif