Crystallography Open Database

Information card for entry 4131897

Preview

Coordinates	4131897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Cu F3 N5 O6 S
Calculated formula	C25 H28 Cu F3 N5 O6 S
Title of publication	The Different Faces of 4'-Pyrimidinyl-Functionalized 4,2':6',4''-Terpyridines: Metal-Organic Assemblies from Solution and on Au(111) and Cu(111) Surface Platforms.
Authors of publication	Nijs, Thomas; Klein, Y. Maximilian; Mousavi, S. Fatemeh; Ahsan, Aisha; Nowakowska, Sylwia; Constable, Edwin C.; Housecroft, Catherine E.; Jung, Thomas A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	8
Pages of publication	2933 - 2939
a	7.3589 ± 0.0002 Å
b	19.2305 ± 0.0003 Å
c	19.2279 ± 0.0004 Å
α	90°
β	93.221 ± 0.002°
γ	90°
Cell volume	2716.74 ± 0.1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
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	0.0577
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections	0.109
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.0087
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241988 (current)	2019-11-25	cif/ Adding structures of 4131897 via cif-deposit CGI script.	4131897.cif