Crystallography Open Database

Information card for entry 7240827

Preview

Coordinates	7240827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H35 Au N P S
Calculated formula	C44 H35 Au N P S
SMILES	c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Au]C#Cc1cc2c(cc1)c1c(C2(CC)CC)cc(cc1)c1nc2ccccc2s1
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	8.7524 ± 0.0004 Å
b	13.692 ± 0.0006 Å
c	16.4993 ± 0.0008 Å
α	114.397 ± 0.0015°
β	90.4473 ± 0.0018°
γ	103.778 ± 0.0016°
Cell volume	1736.22 ± 0.14 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	0.0552
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0575
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
253764 (current)	2020-07-05	cif/ Adding structures of 7240826, 7240827, 7240828 via cif-deposit CGI script.	7240827.cif