Crystallography Open Database

Information card for entry 4131309

Preview

Coordinates	4131309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H24 N2 Pt
Calculated formula	C42 H24 N2 Pt
SMILES	[Pt]12(c3c(cccc3)C#Cc3ccccc3C#Cc3[n]1cccc3)c1c(cccc1)C#Cc1ccccc1C#Cc1[n]2cccc1
Title of publication	Chiral-at-Metal Phosphorescent Square-Planar Pt(II)-Complexes from an Achiral Organometallic Ligand.
Authors of publication	Schulte, Thorben R.; Holstein, Julian J.; Krause, Lennard; Michel, Reent; Stalke, Dietmar; Sakuda, Eri; Umakoshi, Keisuke; Longhi, Giovanna; Abbate, Sergio; Clever, Guido H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	20
Pages of publication	6863 - 6866
a	17.5938 ± 0.0012 Å
b	9.2189 ± 0.0006 Å
c	18.8427 ± 0.0014 Å
α	90°
β	96.984 ± 0.003°
γ	90°
Cell volume	3033.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0445
Weighted residual factors for all reflections included in the refinement	0.0487
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
287939 (current)	2023-12-01	cif/ Corrected several different data names in multiple entries.	4131309.cif
241542	2019-11-25	cif/ Adding structures of 4131309 via cif-deposit CGI script.	4131309.cif