Crystallography Open Database

Information card for entry 7045678

Preview

Coordinates	7045678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 N2 O2 Tl2
Calculated formula	C36 H46 N2 O2 Tl2
Title of publication	Synthesis and characterization of thallium-salen derivatives for use as underground fluid flow tracers.
Authors of publication	Boyle, Timothy J.; Perales, Diana; Rimsza, Jessica M.; Alam, Todd M.; Boye, Daniel M.; Sears, Jeremiah M.; Greathouse, Jeffery A.; Kemp, Richard A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	12
Pages of publication	4162 - 4174
a	17.7707 ± 0.0005 Å
b	25.4858 ± 0.0007 Å
c	31.6358 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	14327.9 ± 0.7 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	100.91 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230048 (current)	2019-11-17	cif/ Updating files of 7045677, 7045678 Original log message: Adding full bibliography for 7045677--7045678.cif.	7045678.cif
206513	2018-02-20	cif/ Adding structures of 7045677, 7045678 via cif-deposit CGI script.	7045678.cif