Crystallography Open Database

Information card for entry 2243704

Preview

Coordinates	2243704.cif
Structure factors	2243704.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis{[4-(phenylethynyl)pyridine-κ<i>N</i>]copper(II)} dichloromethane monosolvate
Formula	C53 H38 Cl8 Cu4 N4 O
Calculated formula	C53 H38 Cl8 Cu4 N4 O
SMILES	[Cu]123([Cl][Cu]45([Cl][Cu]6([Cl]1)([Cl][Cu]([Cl]2)([Cl]4)([O]356)[n]1ccc(cc1)C#Cc1ccccc1)[n]1ccc(cc1)C#Cc1ccccc1)[n]1ccc(cc1)C#Cc1ccccc1)[n]1ccc(cc1)C#Cc1ccccc1.ClCCl
Title of publication	Synthesis and structural characterization of hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis{[4-(phenylethynyl)pyridine-κ<i>N</i>]copper(II)} dichloromethane monosolvate
Authors of publication	Al Balushi, Rayya A.; Khan, Muhammad S.; Faizi, Md. Serajul Haque; Haque, Ashanul; Molloy, Kieran; Raithby, Paul R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	1
Pages of publication	42 - 46
a	12.7166 ± 0.0002 Å
b	14.4366 ± 0.0002 Å
c	16.4038 ± 0.0003 Å
α	105.024 ± 0.001°
β	105.935 ± 0.001°
γ	102.999 ± 0.001°
Cell volume	2650.82 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
259832 (current)	2020-12-12	cif/ hkl/ Adding structures of 2243704 via cif-deposit CGI script.	2243704.cif 2243704.hkl