Crystallography Open Database

Information card for entry 4086613

Preview

Coordinates	4086613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H20 B2 Cl4 F30 N4 Pt
Calculated formula	C62 H20 B2 Cl4 F30 N4 Pt
SMILES	[Pt]1([n]2ccccc2c2[n]1cccc2)(C#Cc1cc[n]([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1)C#Cc1cc[n]([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1.ClCCl.ClCCl
Title of publication	Postsynthetic Systematic Electronic Tuning of Organoplatinum Photosensitizers via Secondary Coordination Sphere Interactions
Authors of publication	Na, Hanah; Maity, Ayan; Teets, Thomas S.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	13
Pages of publication	2267
a	13.706 ± 0.003 Å
b	13.825 ± 0.003 Å
c	16.679 ± 0.004 Å
α	99.959 ± 0.003°
β	97.774 ± 0.003°
γ	94.869 ± 0.003°
Cell volume	3065.2 ± 1.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
184850 (current)	2016-08-05	cif/ Adding structures of 4086612, 4086613 via cif-deposit CGI script.	4086613.cif