Crystallography Open Database

Information card for entry 7712623

Preview

Coordinates	7712623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H54 F12 La N9 O12 S4
Calculated formula	C29 H54 F12 La N9 O12 S4
SMILES	[La]1234(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([N]5(C[N]1(C)C[N]2(C)C5)C)[N]1(C[N]3(C)C[N]4(C)C1)C.[NH+]1(CN(C)CN(C)C1)C.c1(ccccc1)C
Title of publication	Trimethyltriazacyclohexane Coordination Chemistry of Simple Rare-Earth Metal Salts
Authors of publication	Wedal, Justin C.; Ziller, Joseph W.; Evans, William J.
Journal of publication	Dalton Transactions
Year of publication	2023
a	10.488 ± 0.0009 Å
b	23.4369 ± 0.0019 Å
c	19.8069 ± 0.0016 Å
α	90°
β	92.0522 ± 0.0014°
γ	90°
Cell volume	4865.5 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
281880 (current)	2023-03-15	cif/ Adding structures of 7712619, 7712620, 7712621, 7712622, 7712623, 7712624, 7712625, 7712626 via cif-deposit CGI script.	7712623.cif