Crystallography Open Database

Information card for entry 7240828

Preview

Coordinates	7240828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.78 H57.57 Au Cl1.57 N3 S
Calculated formula	C53.784 H57.568 Au Cl1.568 N3 S
Title of publication	Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.
Authors of publication	Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	21
Pages of publication	11915 - 11927
a	15.0586 ± 0.0005 Å
b	17.686 ± 0.0007 Å
c	19.2675 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5131.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253764 (current)	2020-07-05	cif/ Adding structures of 7240826, 7240827, 7240828 via cif-deposit CGI script.	7240828.cif